HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=51",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=49",
"results": [
{
"id": "mp-772591",
"created_at": "2022-09-04T14:40:25.403198Z",
"structure_string": "Li8 Mn8 Si8 O28\n1.0\n13.420356 0.000000 0.000000\n0.000000 5.546400 0.000000\n0.000000 5.528195 8.548269\nLi Mn Si O\n8 8 8 28\ndirect\n0.356722 0.727708 0.117361 Li\n0.743115 0.034025 0.167772 Li\n0.243115 0.965975 0.332228 Li\n0.856722 0.272292 0.382639 Li\n0.143278 0.727708 0.617361 Li\n0.756885 0.034025 0.667772 Li\n0.256885 0.965975 0.832228 Li\n0.643278 0.272292 0.882639 Li\n0.086123 0.543031 0.113224 Mn\n0.490892 0.159622 0.197947 Mn\n0.990892 0.840378 0.302053 Mn\n0.586123 0.456969 0.386776 Mn\n0.413877 0.543031 0.613224 Mn\n0.009108 0.159622 0.697947 Mn\n0.509108 0.840378 0.802053 Mn\n0.913877 0.456969 0.886776 Mn\n0.882186 0.779897 0.041578 Si\n0.673112 0.642716 0.040808 Si\n0.173112 0.357284 0.459192 Si\n0.382186 0.220103 0.458422 Si\n0.617814 0.779897 0.541578 Si\n0.826888 0.642716 0.540808 Si\n0.326888 0.357284 0.959192 Si\n0.117814 0.220103 0.958422 Si\n0.794689 0.567722 0.038583 O\n0.168458 0.921145 0.001604 O\n0.035203 0.197452 0.085547 O\n0.619521 0.350336 0.067667 O\n0.357171 0.072264 0.131103 O\n0.658276 0.709523 0.176848 O\n0.938453 0.595588 0.212966 O\n0.438453 0.404412 0.287034 O\n0.158276 0.290477 0.323152 O\n0.857171 0.927736 0.368897 O\n0.119521 0.649664 0.432333 O\n0.535203 0.802548 0.414453 O\n0.668458 0.078855 0.498396 O\n0.294689 0.432278 0.461417 O\n0.705311 0.567722 0.538583 O\n0.331542 0.921145 0.501604 O\n0.464797 0.197452 0.585547 O\n0.880479 0.350336 0.567667 O\n0.142829 0.072264 0.631103 O\n0.841724 0.709523 0.676848 O\n0.561547 0.595588 0.712966 O\n0.061547 0.404412 0.787034 O\n0.341724 0.290477 0.823152 O\n0.642829 0.927736 0.868897 O\n0.380479 0.649664 0.932333 O\n0.964797 0.802548 0.914453 O\n0.831542 0.078855 0.998396 O\n0.205311 0.432278 0.961417 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.0473813836953156,
"density_atomic": 0.08172406108594013,
"volume": 636.2875181315006,
"volume_molar": 7.3688711500364406,
"formula_full": "Li8 Mn8 Si8 O28",
"formula_reduced": "Li2Mn2Si2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -410.04436514,
"energy_per_atom": -7.8854685603846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.46436514,
"band_gap": 2.3534000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.967000Z",
"spacegroup": 14
},
{
"id": "mp-1517444",
"created_at": "2022-09-04T14:40:54.814543Z",
"structure_string": "Ba8 Sm4 V4 O24\n1.0\n8.437307 0.000000 0.000000\n0.000000 8.437307 0.000000\n0.000000 0.000000 8.437307\nBa Sm V O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.000000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Sm\n0.750000 0.250000 0.250000 Sm\n0.250000 0.750000 0.250000 Sm\n0.250000 0.250000 0.750000 Sm\n0.250000 0.250000 0.250000 V\n0.250000 0.750000 0.750000 V\n0.750000 0.250000 0.750000 V\n0.750000 0.750000 0.250000 V\n0.242090 0.258177 0.477320 O\n0.242090 0.741823 0.522680 O\n0.757910 0.258177 0.522680 O\n0.757910 0.741823 0.477320 O\n0.258177 0.477320 0.242090 O\n0.741823 0.522680 0.242090 O\n0.258177 0.522680 0.757910 O\n0.741823 0.477320 0.757910 O\n0.477320 0.242090 0.258177 O\n0.522680 0.242090 0.741823 O\n0.522680 0.757910 0.258177 O\n0.477320 0.757910 0.741823 O\n0.257910 0.241823 0.022680 O\n0.257910 0.758177 0.977320 O\n0.742090 0.241823 0.977320 O\n0.742090 0.758177 0.022680 O\n0.241823 0.022680 0.257910 O\n0.758177 0.977320 0.257910 O\n0.241823 0.977320 0.742090 O\n0.758177 0.022680 0.742090 O\n0.022680 0.257910 0.241823 O\n0.977320 0.257910 0.758177 O\n0.977320 0.742090 0.241823 O\n0.022680 0.742090 0.758177 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Sm",
"V",
"O"
],
"chemical_system": "Ba-O-Sm-V",
"density": 6.324949187811516,
"density_atomic": 0.06659604474084556,
"volume": 600.6362713530144,
"volume_molar": 9.04279042912352,
"formula_full": "Ba8 Sm4 V4 O24",
"formula_reduced": "Ba2SmVO6",
"formula_anonymous": "ABC2D6",
"energy": -313.78625635000003,
"energy_per_atom": -7.844656408750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.49825635,
"band_gap": 1.6287000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.686000Z",
"spacegroup": 201
},
{
"id": "mp-674334",
"created_at": "2022-09-04T14:40:22.503740Z",
"structure_string": "Ca8 Si4 O16\n1.0\n7.091320 0.000000 0.000000\n0.000000 6.251313 0.000000\n0.000000 5.387101 8.178489\nCa Si O\n8 4 16\ndirect\n0.892341 0.181974 0.648132 Ca\n0.392341 0.818026 0.851868 Ca\n0.064611 0.463463 0.195011 Ca\n0.607659 0.181974 0.148132 Ca\n0.564611 0.536537 0.304989 Ca\n0.107659 0.818026 0.351868 Ca\n0.435389 0.463463 0.695011 Ca\n0.935389 0.536537 0.804989 Ca\n0.712336 0.841456 0.498237 Si\n0.212336 0.158544 0.001763 Si\n0.787664 0.841456 0.998237 Si\n0.287664 0.158544 0.501763 Si\n0.124691 0.376025 0.458731 O\n0.790743 0.136871 0.373366 O\n0.534438 0.784089 0.413547 O\n0.656623 0.767506 0.683655 O\n0.156623 0.232494 0.816345 O\n0.034438 0.215911 0.086453 O\n0.375309 0.376025 0.958731 O\n0.290743 0.863129 0.126634 O\n0.709257 0.136871 0.873366 O\n0.624691 0.623975 0.041269 O\n0.965562 0.784089 0.913547 O\n0.843377 0.767506 0.183655 O\n0.343377 0.232494 0.316345 O\n0.465562 0.215911 0.586453 O\n0.209257 0.863129 0.626634 O\n0.875309 0.623975 0.541269 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 3.1555090817961946,
"density_atomic": 0.0772301057461484,
"volume": 362.5529154658241,
"volume_molar": 7.797659606727051,
"formula_full": "Ca8 Si4 O16",
"formula_reduced": "Ca2SiO4",
"formula_anonymous": "AB2C4",
"energy": -210.86734861,
"energy_per_atom": -7.530976736071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.87534861,
"band_gap": 4.2052000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.352000Z",
"spacegroup": 14
},
{
"id": "mp-24302",
"created_at": "2022-09-04T14:41:14.798077Z",
"structure_string": "Cd4 As8 H4 F52\n1.0\n9.558569 0.000000 0.000000\n0.000000 9.634077 0.000000\n0.000000 2.712749 10.449591\nCd As H F\n4 8 4 52\ndirect\n0.171109 0.249247 0.486056 Cd\n0.671109 0.750753 0.013944 Cd\n0.828891 0.750753 0.513944 Cd\n0.328891 0.249247 0.986056 Cd\n0.861544 0.006995 0.698324 As\n0.361544 0.993005 0.801676 As\n0.138456 0.993005 0.301676 As\n0.638456 0.006995 0.198324 As\n0.160098 0.509542 0.679805 As\n0.660098 0.490458 0.820195 As\n0.839902 0.490458 0.320195 As\n0.339902 0.509542 0.179805 As\n0.476473 0.209364 0.414549 H\n0.976473 0.790636 0.085451 H\n0.523527 0.790636 0.585451 H\n0.023527 0.209364 0.914549 H\n0.957327 0.047555 0.823273 F\n0.457327 0.952445 0.676727 F\n0.042673 0.952445 0.176727 F\n0.542673 0.047555 0.323273 F\n0.751114 0.152135 0.683797 F\n0.251114 0.847865 0.816203 F\n0.248886 0.847865 0.316203 F\n0.748886 0.152135 0.183797 F\n0.765252 0.959158 0.568969 F\n0.265252 0.040842 0.931031 F\n0.234748 0.040842 0.431031 F\n0.734748 0.959158 0.068969 F\n0.964641 0.854575 0.700248 F\n0.464641 0.145425 0.799752 F\n0.035359 0.145425 0.299752 F\n0.535359 0.854575 0.200248 F\n0.743608 0.893872 0.809647 F\n0.243608 0.106128 0.690353 F\n0.256392 0.106128 0.190353 F\n0.756392 0.893872 0.309647 F\n0.977102 0.111646 0.579393 F\n0.477102 0.888354 0.920607 F\n0.022898 0.888354 0.420607 F\n0.522898 0.111646 0.079393 F\n0.084868 0.559756 0.807691 F\n0.584868 0.440244 0.692309 F\n0.915132 0.440244 0.192309 F\n0.415132 0.559756 0.307691 F\n0.277416 0.651521 0.646028 F\n0.777416 0.348479 0.853972 F\n0.722584 0.348479 0.353972 F\n0.222584 0.651521 0.146028 F\n0.237682 0.449221 0.547885 F\n0.737682 0.550779 0.952115 F\n0.762318 0.550779 0.452115 F\n0.262318 0.449221 0.047885 F\n0.050411 0.357105 0.700553 F\n0.550411 0.642895 0.799447 F\n0.949589 0.642895 0.299447 F\n0.449589 0.357105 0.200553 F\n0.036362 0.612117 0.568157 F\n0.536362 0.387883 0.931843 F\n0.963638 0.387883 0.431843 F\n0.463638 0.612117 0.068157 F\n0.287276 0.398083 0.783524 F\n0.787276 0.601917 0.716476 F\n0.712724 0.601917 0.216476 F\n0.212724 0.398083 0.283524 F\n0.425519 0.242583 0.477128 F\n0.925519 0.757417 0.022872 F\n0.574481 0.757417 0.522872 F\n0.074481 0.242583 0.977128 F\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Cd",
"As",
"H",
"F"
],
"chemical_system": "As-Cd-F-H",
"density": 3.5219442871869675,
"density_atomic": 0.07066536845391873,
"volume": 962.2818289604357,
"volume_molar": 8.522053859985277,
"formula_full": "Cd4 As8 H4 F52",
"formula_reduced": "CdAs2HF13",
"formula_anonymous": "ABC2D13",
"energy": -315.24033962,
"energy_per_atom": -4.635887347352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.21633962,
"band_gap": 3.9677,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.406000Z",
"spacegroup": 14
},
{
"id": "mp-759965",
"created_at": "2022-09-04T14:40:52.488929Z",
"structure_string": "Li12 V4 O4 F24\n1.0\n5.203710 0.000000 0.000000\n0.000000 5.216010 0.000000\n0.000000 0.000000 16.127375\nLi V O F\n12 4 4 24\ndirect\n0.200783 0.491518 0.999594 Li\n0.233016 0.991369 0.876408 Li\n0.235067 0.468595 0.255346 Li\n0.264933 0.531405 0.755346 Li\n0.266984 0.008631 0.376408 Li\n0.299217 0.508482 0.499594 Li\n0.700783 0.008482 0.000406 Li\n0.733016 0.508631 0.123592 Li\n0.735067 0.031405 0.744654 Li\n0.764933 0.968595 0.244654 Li\n0.766984 0.491369 0.623592 Li\n0.799217 0.991518 0.500406 Li\n0.245457 0.004165 0.624433 V\n0.254543 0.995835 0.124433 V\n0.745457 0.495835 0.375567 V\n0.754543 0.504165 0.875567 V\n0.013717 0.339792 0.390898 O\n0.486283 0.660208 0.890898 O\n0.513717 0.160208 0.609102 O\n0.986283 0.839792 0.109102 O\n0.042974 0.261697 0.556695 F\n0.096205 0.331449 0.862346 F\n0.080755 0.241638 0.699478 F\n0.124551 0.342532 0.123276 F\n0.136223 0.086454 0.241097 F\n0.213332 0.878521 0.508954 F\n0.286668 0.121479 0.008954 F\n0.363777 0.913546 0.741097 F\n0.375449 0.657468 0.623276 F\n0.419245 0.758362 0.199478 F\n0.403795 0.668551 0.362346 F\n0.457026 0.738303 0.056695 F\n0.542974 0.238303 0.443305 F\n0.596205 0.168551 0.137654 F\n0.580755 0.258362 0.300522 F\n0.624551 0.157468 0.876724 F\n0.636223 0.413546 0.758903 F\n0.713332 0.621479 0.491046 F\n0.786668 0.378521 0.991046 F\n0.863777 0.586454 0.258903 F\n0.875449 0.842532 0.376724 F\n0.919245 0.741638 0.800522 F\n0.903795 0.831449 0.637654 F\n0.957026 0.761697 0.943305 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.061376502056651,
"density_atomic": 0.10051653081647606,
"volume": 437.7389434613056,
"volume_molar": 5.991194394676509,
"formula_full": "Li12 V4 O4 F24",
"formula_reduced": "Li3VOF6",
"formula_anonymous": "ABC3D6",
"energy": -252.80552841,
"energy_per_atom": -5.745580191136363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.16952841,
"band_gap": 2.9678,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.968000Z",
"spacegroup": 19
},
{
"id": "mp-27876",
"created_at": "2022-09-04T14:40:24.159313Z",
"structure_string": "B64 H96\n1.0\n10.681638 0.000000 0.000000\n0.000000 10.700788 0.000000\n0.000000 0.000000 13.915480\nB H\n64 96\ndirect\n0.655749 0.053084 0.093487 B\n0.844251 0.553084 0.906513 B\n0.155749 0.946916 0.406513 B\n0.344251 0.446916 0.593487 B\n0.344251 0.946916 0.906513 B\n0.155749 0.446916 0.093487 B\n0.844251 0.053084 0.593487 B\n0.655749 0.553084 0.406513 B\n0.810528 0.017817 0.068135 B\n0.689472 0.517817 0.931865 B\n0.310528 0.982183 0.431865 B\n0.189472 0.482183 0.568135 B\n0.189472 0.982183 0.931865 B\n0.310528 0.482183 0.068135 B\n0.689472 0.017817 0.568135 B\n0.810528 0.517817 0.431865 B\n0.845927 0.870661 0.122498 B\n0.654073 0.370661 0.877502 B\n0.345927 0.129339 0.377502 B\n0.154073 0.629339 0.622498 B\n0.154073 0.129339 0.877502 B\n0.345927 0.629339 0.122498 B\n0.654073 0.870661 0.622498 B\n0.845927 0.370661 0.377502 B\n0.819481 0.849594 0.250793 B\n0.680519 0.349594 0.749207 B\n0.319481 0.150406 0.249207 B\n0.180519 0.650406 0.750793 B\n0.180519 0.150406 0.749207 B\n0.319481 0.650406 0.250793 B\n0.680519 0.849594 0.750793 B\n0.819481 0.349594 0.249207 B\n0.672152 0.883732 0.275382 B\n0.827848 0.383732 0.724618 B\n0.172152 0.116268 0.224618 B\n0.327848 0.616268 0.775382 B\n0.327848 0.116268 0.724618 B\n0.172152 0.616268 0.275382 B\n0.827848 0.883732 0.775382 B\n0.672152 0.383732 0.224618 B\n0.593502 0.928704 0.164629 B\n0.906498 0.428704 0.835371 B\n0.093502 0.071296 0.335371 B\n0.406498 0.571296 0.664629 B\n0.406498 0.071296 0.835371 B\n0.093502 0.571296 0.164629 B\n0.906498 0.928704 0.664629 B\n0.593502 0.428704 0.335371 B\n0.697903 0.902448 0.063995 B\n0.802097 0.402448 0.936005 B\n0.197903 0.097552 0.436005 B\n0.302097 0.597552 0.563995 B\n0.302097 0.097552 0.936005 B\n0.197903 0.597552 0.063995 B\n0.802097 0.902448 0.563995 B\n0.697903 0.402448 0.436005 B\n0.705915 0.805852 0.171205 B\n0.794085 0.305852 0.828795 B\n0.205915 0.194148 0.328795 B\n0.294085 0.694148 0.671205 B\n0.294085 0.194148 0.828795 B\n0.205915 0.694148 0.171205 B\n0.794085 0.805852 0.671205 B\n0.705915 0.305852 0.328795 B\n0.761682 0.111710 0.120376 H\n0.738318 0.611710 0.879624 H\n0.261682 0.888290 0.379624 H\n0.238318 0.388290 0.620376 H\n0.238318 0.888290 0.879624 H\n0.261682 0.388290 0.120376 H\n0.738318 0.111710 0.620376 H\n0.761682 0.611710 0.379624 H\n0.774235 0.953943 0.291390 H\n0.725765 0.453943 0.708610 H\n0.274235 0.046057 0.208610 H\n0.225765 0.546057 0.791390 H\n0.225765 0.046057 0.708610 H\n0.274235 0.546057 0.291390 H\n0.725765 0.953943 0.791390 H\n0.774235 0.453943 0.208610 H\n0.882929 0.982415 0.147885 H\n0.617071 0.482415 0.852115 H\n0.382929 0.017585 0.352115 H\n0.117071 0.517585 0.647885 H\n0.117071 0.017585 0.852115 H\n0.382929 0.517585 0.147885 H\n0.617071 0.982415 0.647885 H\n0.882929 0.482415 0.352115 H\n0.622772 0.042133 0.191075 H\n0.877228 0.542133 0.808925 H\n0.122772 0.957867 0.308925 H\n0.377228 0.457867 0.691075 H\n0.377228 0.957867 0.808925 H\n0.122772 0.457867 0.191075 H\n0.877228 0.042133 0.691075 H\n0.622772 0.542133 0.308925 H\n0.593419 0.129482 0.053996 H\n0.906581 0.629482 0.946004 H\n0.093419 0.870518 0.446004 H\n0.406581 0.370518 0.553996 H\n0.406581 0.870518 0.946004 H\n0.093419 0.370518 0.053996 H\n0.906581 0.129482 0.553996 H\n0.613654 0.875500 0.347949 H\n0.593419 0.629482 0.446004 H\n0.626451 0.565850 0.991901 H\n0.373549 0.934150 0.491901 H\n0.126451 0.434150 0.508099 H\n0.126451 0.934150 0.991901 H\n0.373549 0.434150 0.008099 H\n0.626451 0.065850 0.508099 H\n0.873549 0.565850 0.491901 H\n0.929176 0.814469 0.085313 H\n0.570824 0.314469 0.914687 H\n0.429176 0.185531 0.414687 H\n0.070824 0.685531 0.585313 H\n0.070824 0.185531 0.914687 H\n0.429176 0.685531 0.085313 H\n0.570824 0.814469 0.585313 H\n0.929176 0.314469 0.414687 H\n0.901077 0.808461 0.299758 H\n0.598923 0.308461 0.700242 H\n0.401077 0.191539 0.200242 H\n0.098923 0.691539 0.799758 H\n0.098923 0.191539 0.700242 H\n0.401077 0.691539 0.299758 H\n0.598923 0.808461 0.799758 H\n0.901077 0.308461 0.200242 H\n0.677556 0.199034 0.342374 H\n0.822444 0.699034 0.657626 H\n0.177556 0.800966 0.157626 H\n0.322444 0.300966 0.842374 H\n0.322444 0.800966 0.657626 H\n0.177556 0.300966 0.342374 H\n0.822444 0.199034 0.842374 H\n0.677556 0.699034 0.157626 H\n0.665978 0.354337 0.509223 H\n0.834022 0.854337 0.490777 H\n0.165978 0.645663 0.990777 H\n0.334022 0.145663 0.009223 H\n0.334022 0.645663 0.490777 H\n0.165978 0.145663 0.509223 H\n0.834022 0.354337 0.009223 H\n0.665978 0.854337 0.990777 H\n0.482686 0.416629 0.340451 H\n0.017314 0.916629 0.659549 H\n0.982686 0.583371 0.159549 H\n0.517314 0.083371 0.840451 H\n0.517314 0.583371 0.659549 H\n0.982686 0.083371 0.340451 H\n0.017314 0.416629 0.840451 H\n0.482686 0.916629 0.159549 H\n0.613654 0.375500 0.152051 H\n0.886346 0.875500 0.847949 H\n0.113654 0.624500 0.347949 H\n0.386346 0.124500 0.652051 H\n0.386346 0.624500 0.847949 H\n0.113654 0.124500 0.152051 H\n0.886346 0.375500 0.652051 H\n0.873549 0.065850 0.008099 H\n",
"nsites": 160,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.8233614718583354,
"density_atomic": 0.10059309614379215,
"volume": 1590.5664119462933,
"volume_molar": 5.986634263042952,
"formula_full": "B64 H96",
"formula_reduced": "B2H3",
"formula_anonymous": "A2B3",
"energy": -777.44598458,
"energy_per_atom": -4.859037403625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -760.26198458,
"band_gap": 3.0157,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.862000Z",
"spacegroup": 61
},
{
"id": "mp-644307",
"created_at": "2022-09-04T14:40:28.474384Z",
"structure_string": "Ca4 H16 N8\n1.0\n7.328605 0.000000 0.000000\n0.000000 6.308532 0.000000\n0.000000 2.112017 5.999458\nCa H N\n4 16 8\ndirect\n0.379133 0.995688 0.750952 Ca\n0.879133 0.504312 0.249048 Ca\n0.620867 0.004312 0.249048 Ca\n0.120867 0.495688 0.750952 Ca\n0.028277 0.876539 0.933913 H\n0.528277 0.623461 0.066087 H\n0.971723 0.123461 0.066087 H\n0.471723 0.376539 0.933913 H\n0.181319 0.751879 0.117819 H\n0.681319 0.748121 0.882181 H\n0.818681 0.248121 0.882181 H\n0.318681 0.251879 0.117819 H\n0.229645 0.334465 0.372386 H\n0.729645 0.165535 0.627614 H\n0.770355 0.665535 0.627614 H\n0.270355 0.834465 0.372386 H\n0.088188 0.128406 0.467286 H\n0.588188 0.371594 0.532714 H\n0.911812 0.871594 0.532714 H\n0.411812 0.628406 0.467286 H\n0.119056 0.744654 0.975530 N\n0.619056 0.755346 0.024470 N\n0.880944 0.255346 0.024470 N\n0.380944 0.244654 0.975530 N\n0.137032 0.268232 0.498592 N\n0.637032 0.231768 0.501408 N\n0.862968 0.731768 0.501408 N\n0.362968 0.768232 0.498592 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"H",
"N"
],
"chemical_system": "Ca-H-N",
"density": 1.727118726773357,
"density_atomic": 0.10094769086405586,
"volume": 277.3713768025364,
"volume_molar": 5.965605263928118,
"formula_full": "Ca4 H16 N8",
"formula_reduced": "Ca(H2N)2",
"formula_anonymous": "AB2C4",
"energy": -148.66255968000002,
"energy_per_atom": -5.309377131428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.77455968,
"band_gap": 2.6985,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.902000Z",
"spacegroup": 14
},
{
"id": "mp-1035292",
"created_at": "2022-09-04T14:40:24.624250Z",
"structure_string": "Mg14 Cu1 Bi1 O16\n1.0\n8.724837 0.000000 0.000000\n0.000000 8.724837 -0.000000\n0.000000 0.000000 4.365377\nMg Cu Bi O\n14 1 1 16\ndirect\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.243302 0.500000 Mg\n-0.000000 0.756698 0.500000 Mg\n0.500000 0.232578 0.500000 Mg\n0.500000 0.767422 0.500000 Mg\n0.243302 0.000000 0.500000 Mg\n0.232578 0.500000 0.500000 Mg\n0.756698 0.000000 0.500000 Mg\n0.767422 0.500000 0.500000 Mg\n0.236844 0.236844 0.000000 Mg\n0.236844 0.763156 -0.000000 Mg\n0.763156 0.236844 0.000000 Mg\n0.763156 0.763156 -0.000000 Mg\n-0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Bi\n0.264582 0.000000 0.000000 O\n0.234840 0.500000 0.000000 O\n0.735418 0.000000 0.000000 O\n0.765160 0.500000 -0.000000 O\n0.251341 0.251341 0.500000 O\n0.251341 0.748659 0.500000 O\n0.748659 0.251341 0.500000 O\n0.748659 0.748659 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.264582 -0.000000 O\n-0.000000 0.735418 0.000000 O\n0.500000 0.234840 -0.000000 O\n0.500000 0.765160 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Cu-Mg-O",
"density": 4.341361106380117,
"density_atomic": 0.09629718197981942,
"volume": 332.3046359415388,
"volume_molar": 6.253704040126569,
"formula_full": "Mg14 Cu1 Bi1 O16",
"formula_reduced": "Mg14CuBiO16",
"formula_anonymous": "ABC14D16",
"energy": -196.12853741,
"energy_per_atom": -6.1290167940625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.13653741,
"band_gap": 3.836,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.202000Z",
"spacegroup": 123
},
{
"id": "mp-1200615",
"created_at": "2022-09-04T14:40:34.620505Z",
"structure_string": "Li16 Zn4 P8 O32\n1.0\n10.393518 0.000000 0.000000\n0.000000 8.210081 0.000000\n0.000000 2.084558 7.946320\nLi Zn P O\n16 4 8 32\ndirect\n0.506574 0.657056 0.091382 Li\n0.006574 0.342944 0.908618 Li\n0.684175 0.656555 0.590835 Li\n0.184175 0.343445 0.409165 Li\n0.008022 0.598778 0.152383 Li\n0.508022 0.401222 0.847617 Li\n0.181630 0.604626 0.648352 Li\n0.681630 0.395374 0.351648 Li\n0.997295 0.849436 0.403647 Li\n0.497295 0.150564 0.596353 Li\n0.194321 0.850387 0.899582 Li\n0.694321 0.149613 0.100418 Li\n0.267941 0.515621 0.985076 Li\n0.767941 0.484379 0.014924 Li\n0.917626 0.522009 0.476009 Li\n0.417626 0.477991 0.523991 Li\n0.500703 0.908067 0.340276 Zn\n0.000703 0.091933 0.659724 Zn\n0.688507 0.910282 0.840945 Zn\n0.188507 0.089718 0.159055 Zn\n0.253347 0.711815 0.275927 P\n0.753347 0.288185 0.724073 P\n0.936759 0.708624 0.778559 P\n0.436759 0.291376 0.221441 P\n0.752520 0.768999 0.214881 P\n0.252520 0.231001 0.785119 P\n0.438936 0.769272 0.714286 P\n0.938936 0.230728 0.285714 P\n0.449908 0.930488 0.564403 O\n0.949908 0.069512 0.435597 O\n0.744396 0.929556 0.064182 O\n0.244396 0.070444 0.935818 O\n0.397244 0.760149 0.235178 O\n0.897244 0.239851 0.764822 O\n0.790801 0.751294 0.747055 O\n0.290801 0.248706 0.252945 O\n0.298441 0.726230 0.770411 O\n0.798441 0.273770 0.229589 O\n0.893228 0.726428 0.271475 O\n0.393228 0.273572 0.728525 O\n0.246756 0.562821 0.436061 O\n0.746756 0.437179 0.563939 O\n0.947520 0.560230 0.938273 O\n0.447520 0.439770 0.061727 O\n0.192460 0.663238 0.122463 O\n0.692460 0.336762 0.877537 O\n0.993818 0.659809 0.622424 O\n0.493818 0.340191 0.377576 O\n0.178507 0.863036 0.314231 O\n0.678507 0.136964 0.685769 O\n0.012516 0.861830 0.810356 O\n0.512516 0.138170 0.189644 O\n0.689567 0.617494 0.163209 O\n0.189567 0.382506 0.836791 O\n0.500995 0.618998 0.658801 O\n0.000995 0.381002 0.341199 O\n0.675881 0.807950 0.364174 O\n0.175881 0.192050 0.635826 O\n0.515306 0.805900 0.864582 O\n0.015306 0.194100 0.135418 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"O"
],
"chemical_system": "Li-O-P-Zn",
"density": 2.773301040430682,
"density_atomic": 0.08848612683077044,
"volume": 678.0723956281859,
"volume_molar": 6.80574568657224,
"formula_full": "Li16 Zn4 P8 O32",
"formula_reduced": "Li4Zn(PO4)2",
"formula_anonymous": "AB2C4D8",
"energy": -397.23982115,
"energy_per_atom": -6.620663685833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.25582115,
"band_gap": 4.6914,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.931000Z",
"spacegroup": 4
},
{
"id": "mp-1207080",
"created_at": "2022-09-04T14:40:28.665172Z",
"structure_string": "Tb1 H1 Se1\n1.0\n1.931818 -3.346008 0.000000\n1.931818 3.346008 0.000000\n0.000000 0.000000 3.924848\nTb H Se\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.333333 0.666667 0.000000 H\n0.666667 0.333333 0.500000 Se\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Tb",
"H",
"Se"
],
"chemical_system": "H-Se-Tb",
"density": 7.818204531000963,
"density_atomic": 0.05912555542153767,
"volume": 50.7394810689117,
"volume_molar": 10.185343236211384,
"formula_full": "Tb1 H1 Se1",
"formula_reduced": "TbHSe",
"formula_anonymous": "ABC",
"energy": -16.51188832,
"energy_per_atom": -5.503962773333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.86088832,
"band_gap": 1.5054999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.110000Z",
"spacegroup": 187
},
{
"id": "mp-10421",
"created_at": "2022-09-04T14:41:01.378322Z",
"structure_string": "Rb1 Au1 C2\n1.0\n4.581042 0.000000 0.000000\n0.000000 4.581042 0.000000\n0.000000 0.000000 5.241531\nRb Au C\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.619144 C\n0.000000 0.000000 0.380856 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Rb",
"Au",
"C"
],
"chemical_system": "Au-C-Rb",
"density": 4.626261664168464,
"density_atomic": 0.03636413702995704,
"volume": 109.998485505232,
"volume_molar": 16.56065907748317,
"formula_full": "Rb1 Au1 C2",
"formula_reduced": "RbAuC2",
"formula_anonymous": "ABC2",
"energy": -21.9943996,
"energy_per_atom": -5.4985999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.9943996,
"band_gap": 2.1956,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.011000Z",
"spacegroup": 123
},
{
"id": "mp-570778",
"created_at": "2022-09-04T14:42:41.956377Z",
"structure_string": "Cl16\n1.0\n11.765809 0.000000 0.000000\n0.000000 11.765809 0.000000\n0.000000 0.000000 8.203525\nCl\n16\ndirect\n0.344483 0.606098 0.639232 Cl\n0.844483 0.893902 0.360768 Cl\n0.106098 0.844483 0.639232 Cl\n0.893902 0.155517 0.639232 Cl\n0.844483 0.106098 0.860768 Cl\n0.344483 0.393902 0.139232 Cl\n0.155517 0.893902 0.860768 Cl\n0.655517 0.606098 0.139232 Cl\n0.893902 0.844483 0.139232 Cl\n0.655517 0.393902 0.639232 Cl\n0.393902 0.655517 0.860768 Cl\n0.393902 0.344483 0.360768 Cl\n0.606098 0.655517 0.360768 Cl\n0.606098 0.344483 0.860768 Cl\n0.155517 0.106098 0.360768 Cl\n0.106098 0.155517 0.139232 Cl\n",
"nsites": 16,
"nelements": 1,
"elements": [
"Cl"
],
"chemical_system": "Cl",
"density": 0.829426633679966,
"density_atomic": 0.014088861139649257,
"volume": 1135.6489244522656,
"volume_molar": 42.743985481213436,
"formula_full": "Cl16",
"formula_reduced": "Cl",
"formula_anonymous": "A",
"energy": -29.01693064,
"energy_per_atom": -1.813558165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.01693064,
"band_gap": 2.558,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.876000Z",
"spacegroup": 138
}
]
}