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=updated_at&page=11518",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=11516",
"results": [
{
"id": "mp-28294",
"created_at": "2022-09-04T14:48:13.776021Z",
"structure_string": "Sb22 F86\n1.0\n9.289073 0.000000 0.000000\n0.000000 11.772744 0.000000\n0.000000 4.805472 16.262699\nSb F\n22 86\ndirect\n0.328296 0.070385 0.732877 Sb\n0.828296 0.929615 0.767123 Sb\n0.671704 0.929615 0.267123 Sb\n0.171704 0.070385 0.232877 Sb\n0.234023 0.339446 0.847618 Sb\n0.734023 0.660554 0.652382 Sb\n0.765977 0.660554 0.152382 Sb\n0.265977 0.339446 0.347618 Sb\n0.485405 0.843487 0.960964 Sb\n0.985405 0.156513 0.539036 Sb\n0.514595 0.156513 0.039036 Sb\n0.014595 0.843487 0.460964 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.248378 0.725170 0.751622 Sb\n0.748378 0.274830 0.748378 Sb\n0.751622 0.274830 0.248378 Sb\n0.251622 0.725170 0.251622 Sb\n0.738757 0.562549 0.923362 Sb\n0.238757 0.437451 0.576638 Sb\n0.261243 0.437451 0.076638 Sb\n0.761243 0.562549 0.423362 Sb\n0.132300 0.028478 0.768843 F\n0.632300 0.971522 0.731157 F\n0.867700 0.971522 0.231157 F\n0.367700 0.028478 0.268843 F\n0.390846 0.975247 0.849650 F\n0.890846 0.024753 0.650350 F\n0.609154 0.024753 0.150350 F\n0.109154 0.975247 0.349650 F\n0.281979 0.208424 0.792768 F\n0.781979 0.791576 0.707232 F\n0.718021 0.791576 0.207232 F\n0.218021 0.208424 0.292768 F\n0.417140 0.409635 0.814450 F\n0.917140 0.590365 0.685550 F\n0.582860 0.590365 0.185550 F\n0.082860 0.409635 0.314450 F\n0.641994 0.776469 0.056096 F\n0.141994 0.223531 0.443904 F\n0.358006 0.223531 0.943904 F\n0.858006 0.776469 0.556096 F\n0.157066 0.097356 0.601916 F\n0.657066 0.902644 0.898084 F\n0.842934 0.902644 0.398084 F\n0.342934 0.097356 0.101916 F\n0.500000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.959208 0.928520 0.913957 F\n0.459208 0.071480 0.586043 F\n0.040792 0.071480 0.086043 F\n0.540792 0.928520 0.413957 F\n0.805786 0.057000 0.996856 F\n0.305786 0.943000 0.503144 F\n0.194214 0.943000 0.003144 F\n0.694214 0.057000 0.496856 F\n0.056598 0.146259 0.920882 F\n0.556598 0.853741 0.579118 F\n0.943402 0.853741 0.079118 F\n0.443402 0.146259 0.420882 F\n0.324726 0.889551 0.710625 F\n0.824726 0.110449 0.789375 F\n0.675274 0.110449 0.289375 F\n0.175274 0.889551 0.210625 F\n0.174207 0.568070 0.798180 F\n0.674207 0.431930 0.701820 F\n0.825793 0.431930 0.201820 F\n0.325793 0.568070 0.298180 F\n0.294405 0.736353 0.859440 F\n0.794405 0.263647 0.640560 F\n0.705595 0.263647 0.140560 F\n0.205595 0.736353 0.359440 F\n0.437635 0.671298 0.738822 F\n0.937635 0.328702 0.761178 F\n0.562365 0.328702 0.261178 F\n0.062365 0.671298 0.238822 F\n0.202673 0.730111 0.641453 F\n0.702673 0.269889 0.858547 F\n0.797327 0.269889 0.358547 F\n0.297327 0.730111 0.141453 F\n0.563783 0.206455 0.740397 F\n0.063783 0.793545 0.759603 F\n0.436217 0.793545 0.259603 F\n0.936217 0.206455 0.240397 F\n0.237674 0.434840 0.963036 F\n0.737674 0.565160 0.536964 F\n0.762326 0.565160 0.036964 F\n0.262326 0.434840 0.463036 F\n0.607145 0.434899 0.957294 F\n0.107145 0.565101 0.542706 F\n0.392855 0.565101 0.042706 F\n0.892855 0.434899 0.457294 F\n0.578951 0.675023 0.916440 F\n0.078951 0.324977 0.583560 F\n0.421049 0.324977 0.083560 F\n0.921049 0.675023 0.416440 F\n0.204003 0.428251 0.690868 F\n0.704003 0.571749 0.809132 F\n0.795997 0.571749 0.309132 F\n0.295997 0.428251 0.190868 F\n0.859213 0.699466 0.888868 F\n0.359213 0.300534 0.611132 F\n0.140787 0.300534 0.111132 F\n0.640787 0.699466 0.388868 F\n0.897523 0.459256 0.930846 F\n0.397523 0.540744 0.569154 F\n0.102477 0.540744 0.069154 F\n0.602477 0.459256 0.430846 F\n",
"nsites": 108,
"nelements": 2,
"elements": [
"Sb",
"F"
],
"chemical_system": "F-Sb",
"density": 4.026649529690894,
"density_atomic": 0.060726892122806846,
"volume": 1778.4542601257058,
"volume_molar": 9.916761008980236,
"formula_full": "Sb22 F86",
"formula_reduced": "Sb11F43",
"formula_anonymous": "A11B43",
"energy": -542.86706766,
"energy_per_atom": -5.0265469227777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.13506766,
"band_gap": 3.3708,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050403,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.017000Z",
"spacegroup": 14
},
{
"id": "mp-862986",
"created_at": "2022-09-04T14:48:09.692790Z",
"structure_string": "Pm2 Br6\n1.0\n5.269044 -9.126252 0.000000\n5.269044 9.126252 0.000000\n0.000000 0.000000 3.871987\nPm Br\n2 6\ndirect\n0.666667 0.333333 0.250000 Pm\n0.333333 0.666667 0.750000 Pm\n0.785067 0.214933 0.750000 Br\n0.429866 0.214933 0.750000 Br\n0.785067 0.570134 0.750000 Br\n0.214933 0.785067 0.250000 Br\n0.570134 0.785067 0.250000 Br\n0.214933 0.429866 0.250000 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pm",
"Br"
],
"chemical_system": "Br-Pm",
"density": 3.4310469284099683,
"density_atomic": 0.021483340851536636,
"volume": 372.3815609166665,
"volume_molar": 28.0316772033585,
"formula_full": "Pm2 Br6",
"formula_reduced": "PmBr3",
"formula_anonymous": "AB3",
"energy": -37.4208527,
"energy_per_atom": -4.6776065875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.2168527,
"band_gap": 2.8814,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053056,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.022000Z",
"spacegroup": 194
},
{
"id": "mp-1214282",
"created_at": "2022-09-04T14:48:08.132884Z",
"structure_string": "Ca2 B4 H4 O16\n1.0\n2.772558 5.938843 0.000000\n-2.772558 5.938843 0.000000\n0.000000 4.410888 8.059191\nCa B H O\n2 4 4 16\ndirect\n0.894856 0.105144 0.250000 Ca\n0.105144 0.894856 0.750000 Ca\n0.565586 0.234448 0.014581 B\n0.434414 0.765552 0.985419 B\n0.765552 0.434414 0.485419 B\n0.234448 0.565586 0.514581 B\n0.494581 0.009564 0.246011 H\n0.505419 0.990436 0.753989 H\n0.990436 0.505419 0.253989 H\n0.009564 0.494581 0.746011 H\n0.357606 0.932861 0.082240 O\n0.642394 0.067139 0.917760 O\n0.067139 0.642394 0.417760 O\n0.932861 0.357606 0.582240 O\n0.710371 0.499969 0.012743 O\n0.289629 0.500031 0.987257 O\n0.500031 0.289629 0.487257 O\n0.499969 0.710371 0.512743 O\n0.568860 0.120775 0.189585 O\n0.431140 0.879225 0.810415 O\n0.879225 0.431140 0.310415 O\n0.120775 0.568860 0.689585 O\n0.217122 0.701874 0.061388 O\n0.782878 0.298126 0.938612 O\n0.298126 0.782878 0.438612 O\n0.701874 0.217122 0.561388 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O",
"density": 2.3989565291567403,
"density_atomic": 0.09796465635113054,
"volume": 265.40183948391865,
"volume_molar": 6.147258597442631,
"formula_full": "Ca2 B4 H4 O16",
"formula_reduced": "CaB2(HO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -170.33193383999998,
"energy_per_atom": -6.551228224615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.33993384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0247504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.024000Z",
"spacegroup": 15
},
{
"id": "mp-1080464",
"created_at": "2022-09-04T14:48:05.418166Z",
"structure_string": "Ba3 Cd2 As4\n1.0\n2.334302 8.637409 0.000000\n-2.334302 8.637409 0.000000\n0.000000 2.794718 6.869655\nBa Cd As\n3 2 4\ndirect\n0.141543 0.141543 0.422046 Ba\n0.858457 0.858457 0.577954 Ba\n0.000000 0.000000 0.000000 Ba\n0.330468 0.330468 0.970803 Cd\n0.669532 0.669532 0.029197 Cd\n0.207201 0.207201 0.807320 As\n0.792799 0.792799 0.192680 As\n0.494721 0.494721 0.674342 As\n0.505279 0.505279 0.325658 As\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"As"
],
"chemical_system": "As-Ba-Cd",
"density": 5.613665279926713,
"density_atomic": 0.0324890535399905,
"volume": 277.0163799607759,
"volume_molar": 18.535907032771508,
"formula_full": "Ba3 Cd2 As4",
"formula_reduced": "Ba3(CdAs2)2",
"formula_anonymous": "A2B3C4",
"energy": -33.81882011,
"energy_per_atom": -3.7576466788888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.81882011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.025000Z",
"spacegroup": 12
},
{
"id": "mp-867778",
"created_at": "2022-09-04T14:48:09.166476Z",
"structure_string": "Na8 Mn4 P4 C4 O28\n1.0\n6.761783 0.000000 0.000000\n0.134907 10.170192 0.000000\n0.113768 5.037384 9.070859\nNa Mn P C O\n8 4 4 4 28\ndirect\n0.015051 0.742953 0.252115 Na\n0.483382 0.744030 0.254052 Na\n0.006330 0.759149 0.741629 Na\n0.493322 0.760929 0.741513 Na\n0.986241 0.246583 0.265340 Na\n0.507053 0.249501 0.738145 Na\n0.996442 0.249917 0.742118 Na\n0.738372 0.084233 0.082463 Na\n0.748699 0.645502 0.068091 Mn\n0.750814 0.648460 0.564561 Mn\n0.261378 0.346948 0.428387 Mn\n0.254473 0.349118 0.936595 Mn\n0.248749 0.578304 0.065510 P\n0.250958 0.577671 0.565069 P\n0.752376 0.418032 0.439656 P\n0.751218 0.421847 0.934807 P\n0.749199 0.928824 0.903589 C\n0.751281 0.929212 0.396069 C\n0.248472 0.072069 0.597531 C\n0.247015 0.072366 0.098852 C\n0.246107 0.932275 0.675090 O\n0.246693 0.931368 0.170884 O\n0.746076 0.851111 0.050844 O\n0.748248 0.854177 0.542467 O\n0.748552 0.846077 0.840946 O\n0.747653 0.839459 0.337447 O\n0.061727 0.674844 0.050907 O\n0.436170 0.669201 0.055165 O\n0.063375 0.671524 0.552775 O\n0.437215 0.669177 0.553809 O\n0.252010 0.543811 0.431224 O\n0.748061 0.572601 0.294881 O\n0.250504 0.545661 0.930750 O\n0.751707 0.575876 0.791028 O\n0.241769 0.426576 0.209458 O\n0.756731 0.456477 0.067395 O\n0.250298 0.424768 0.711047 O\n0.758307 0.454013 0.574024 O\n0.565822 0.326439 0.462433 O\n0.939661 0.327281 0.449666 O\n0.569183 0.326728 0.945246 O\n0.933549 0.322151 0.948369 O\n0.251826 0.166383 0.650105 O\n0.237707 0.163288 0.153200 O\n0.248909 0.141530 0.452474 O\n0.258845 0.145668 0.951616 O\n0.752421 0.070749 0.841095 O\n0.757947 0.068413 0.321498 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.724814369923258,
"density_atomic": 0.07694890428003295,
"volume": 623.7905588014364,
"volume_molar": 7.826155312211057,
"formula_full": "Na8 Mn4 P4 C4 O28",
"formula_reduced": "Na2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -354.84084212,
"energy_per_atom": -7.392517544166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.93284212,
"band_gap": 0.6743,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.012187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.025000Z",
"spacegroup": 1
},
{
"id": "mp-640776",
"created_at": "2022-09-04T14:48:07.120920Z",
"structure_string": "Ce4 Sn25 Pt12\n1.0\n-6.182901 6.182901 6.182901\n6.182901 -6.182901 6.182901\n6.182901 6.182901 -6.182901\nCe Sn Pt\n4 25 12\ndirect\n0.000000 0.500000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.500000 0.500000 0.500000 Ce\n0.500000 0.000000 0.000000 Ce\n0.750241 0.627172 0.876931 Sn\n0.620138 0.373385 0.993522 Sn\n0.123069 0.750241 0.873310 Sn\n0.123069 0.249759 0.372828 Sn\n0.379862 0.373385 0.753247 Sn\n0.000000 0.000000 0.000000 Sn\n0.126690 0.876931 0.249759 Sn\n0.627172 0.876931 0.750241 Sn\n0.372828 0.123069 0.249759 Sn\n0.873310 0.123069 0.750241 Sn\n0.373385 0.753247 0.379862 Sn\n0.249759 0.126690 0.876931 Sn\n0.006478 0.379862 0.626615 Sn\n0.993522 0.620138 0.373385 Sn\n0.249759 0.372828 0.123069 Sn\n0.626615 0.246753 0.620138 Sn\n0.876931 0.249759 0.126690 Sn\n0.246753 0.620138 0.626615 Sn\n0.750241 0.873310 0.123069 Sn\n0.753247 0.379862 0.373385 Sn\n0.626615 0.006478 0.379862 Sn\n0.373385 0.993522 0.620138 Sn\n0.876931 0.750241 0.627172 Sn\n0.379862 0.626615 0.006478 Sn\n0.620138 0.626615 0.246753 Sn\n0.487022 0.319413 0.167609 Pt\n0.151804 0.319413 0.832391 Pt\n0.167609 0.848196 0.680587 Pt\n0.319413 0.167609 0.487022 Pt\n0.848196 0.680587 0.167609 Pt\n0.832391 0.512978 0.680587 Pt\n0.319413 0.832391 0.151804 Pt\n0.680587 0.167609 0.848196 Pt\n0.680587 0.832391 0.512978 Pt\n0.832391 0.151804 0.319413 Pt\n0.167609 0.487022 0.319413 Pt\n0.512978 0.680587 0.832391 Pt\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Ce",
"Sn",
"Pt"
],
"chemical_system": "Ce-Pt-Sn",
"density": 10.308435666057337,
"density_atomic": 0.04336576253772723,
"volume": 945.4463060422592,
"volume_molar": 13.886855453679324,
"formula_full": "Ce4 Sn25 Pt12",
"formula_reduced": "Ce4Sn25Pt12",
"formula_anonymous": "A4B12C25",
"energy": -219.32712575,
"energy_per_atom": -5.349442091463414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.32712575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5602049,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.027000Z",
"spacegroup": 204
},
{
"id": "mp-1211293",
"created_at": "2022-09-04T14:48:13.269814Z",
"structure_string": "La2 Y6 S12\n1.0\n4.024889 0.000000 0.000000\n0.000000 11.148682 0.000000\n0.000000 3.691712 10.809115\nLa Y S\n2 6 12\ndirect\n0.250000 0.949291 0.695606 La\n0.750000 0.050709 0.304394 La\n0.250000 0.555888 0.833638 Y\n0.750000 0.444112 0.166362 Y\n0.250000 0.320333 0.500792 Y\n0.750000 0.679667 0.499208 Y\n0.250000 0.838915 0.087398 Y\n0.750000 0.161085 0.912602 Y\n0.250000 0.520806 0.612260 S\n0.750000 0.479194 0.387740 S\n0.250000 0.082073 0.093299 S\n0.750000 0.917927 0.906701 S\n0.250000 0.607065 0.056259 S\n0.750000 0.392935 0.943741 S\n0.250000 0.267826 0.270076 S\n0.750000 0.732174 0.729924 S\n0.250000 0.880692 0.463191 S\n0.750000 0.119308 0.536809 S\n0.250000 0.196994 0.751382 S\n0.750000 0.803006 0.248618 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Y",
"S"
],
"chemical_system": "La-S-Y",
"density": 4.09470067037324,
"density_atomic": 0.0412346604352788,
"volume": 485.0288516718029,
"volume_molar": 14.604560087143792,
"formula_full": "La2 Y6 S12",
"formula_reduced": "La(YS2)3",
"formula_anonymous": "AB3C6",
"energy": -146.78289614,
"energy_per_atom": -7.339144806999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.74689614,
"band_gap": 1.0838,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.027000Z",
"spacegroup": 11
},
{
"id": "mp-1195649",
"created_at": "2022-09-04T14:48:06.944123Z",
"structure_string": "Mn4 B8 H32\n1.0\n0.000000 5.027091 6.682496\n4.922312 0.000000 6.682496\n4.922312 5.027091 0.000000\nMn B H\n4 8 32\ndirect\n0.719873 0.719873 0.280127 Mn\n0.280127 0.280127 0.719873 Mn\n0.530127 0.530127 0.969873 Mn\n0.969873 0.969873 0.530127 Mn\n0.865174 0.334506 0.329177 B\n0.334506 0.865174 0.471143 B\n0.471143 0.329177 0.334506 B\n0.329177 0.471143 0.865174 B\n0.384826 0.915494 0.920823 B\n0.915494 0.384826 0.778857 B\n0.778857 0.920823 0.915494 B\n0.920823 0.778857 0.384826 B\n0.949940 0.189107 0.238748 H\n0.189107 0.949940 0.622206 H\n0.622206 0.238748 0.189107 H\n0.238748 0.622206 0.949940 H\n0.300060 0.060893 0.011252 H\n0.060893 0.300060 0.627794 H\n0.627794 0.011252 0.060893 H\n0.011252 0.627794 0.300060 H\n0.279032 0.347322 0.994207 H\n0.347322 0.279032 0.379439 H\n0.379439 0.994207 0.347322 H\n0.994207 0.379439 0.279032 H\n0.970968 0.902678 0.255793 H\n0.902678 0.970968 0.870561 H\n0.870561 0.255793 0.902678 H\n0.255793 0.870561 0.970968 H\n0.526743 0.374973 0.811837 H\n0.374973 0.526743 0.286447 H\n0.286447 0.811837 0.374973 H\n0.811837 0.286447 0.526743 H\n0.723257 0.875027 0.438163 H\n0.875027 0.723257 0.963553 H\n0.963553 0.438163 0.875027 H\n0.438163 0.963553 0.723257 H\n0.699471 0.484656 0.263699 H\n0.484656 0.699471 0.552175 H\n0.552175 0.263699 0.484656 H\n0.263699 0.552175 0.699471 H\n0.550529 0.765344 0.986301 H\n0.765344 0.550529 0.697825 H\n0.697825 0.986301 0.765344 H\n0.986301 0.697825 0.550529 H\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Mn",
"B",
"H"
],
"chemical_system": "B-H-Mn",
"density": 1.6995964609622114,
"density_atomic": 0.13304485623259063,
"volume": 330.71552892716625,
"volume_molar": 4.5263987879937435,
"formula_full": "Mn4 B8 H32",
"formula_reduced": "Mn(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -203.63327965,
"energy_per_atom": -4.628029082954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.90527965,
"band_gap": 1.7473,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.000366,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.028000Z",
"spacegroup": 70
},
{
"id": "mp-1522952",
"created_at": "2022-09-04T14:47:58.339537Z",
"structure_string": "Na1 Sr1 Pr1 W1 O6\n1.0\n0.000000 -4.079552 -4.079552\n4.079552 0.000000 -4.079552\n4.079552 -4.079552 -0.000000\nNa Sr Pr W O\n1 1 1 1 6\ndirect\n0.000000 0.000000 -0.000000 Na\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 W\n0.736893 0.263107 0.263107 O\n0.263107 0.736893 0.736893 O\n0.736893 0.263107 0.736893 O\n0.263107 0.736893 0.263107 O\n0.736893 0.736893 0.263107 O\n0.263107 0.263107 0.736893 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Pr",
"W",
"O"
],
"chemical_system": "Na-O-Pr-Sr-W",
"density": 6.49778726570055,
"density_atomic": 0.07364318865559302,
"volume": 135.78988338985405,
"volume_molar": 8.177457915576872,
"formula_full": "Na1 Sr1 Pr1 W1 O6",
"formula_reduced": "NaSrPrWO6",
"formula_anonymous": "ABCDE6",
"energy": -77.68312346,
"energy_per_atom": -7.768312346,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.12312346,
"band_gap": 3.1857,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.028000Z",
"spacegroup": 216
},
{
"id": "mp-1207265",
"created_at": "2022-09-04T14:48:09.104203Z",
"structure_string": "La1 Cu2 Se1 O2\n1.0\n4.018100 0.000000 0.000000\n0.000000 4.018100 0.000000\n0.000000 0.000000 12.058340\nLa Cu Se O\n1 2 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.500000 0.500000 0.180523 Cu\n0.500000 0.500000 0.819477 Cu\n0.500000 0.500000 0.000000 Se\n0.500000 0.500000 0.671478 O\n0.500000 0.500000 0.328522 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"La",
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-La-O-Se",
"density": 3.215222717232763,
"density_atomic": 0.030819262591838543,
"volume": 194.68343806476733,
"volume_molar": 19.540184461112847,
"formula_full": "La1 Cu2 Se1 O2",
"formula_reduced": "LaCu2SeO2",
"formula_anonymous": "ABC2D2",
"energy": -31.6277918,
"energy_per_atom": -5.271298633333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.7817918,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3153343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.029000Z",
"spacegroup": 123
},
{
"id": "mp-1209160",
"created_at": "2022-09-04T14:48:00.925463Z",
"structure_string": "Rb2 Sc2 F8\n1.0\n4.134094 0.000000 0.000000\n-2.067046 6.680664 0.000000\n0.000000 0.000000 8.077203\nRb Sc F\n2 2 8\ndirect\n0.271414 0.542828 0.250000 Rb\n0.728586 0.457172 0.750000 Rb\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.500000 0.000000 0.000000 F\n0.500000 0.000000 0.500000 F\n0.146349 0.292698 0.546021 F\n0.853651 0.707302 0.453979 F\n0.853651 0.707302 0.046021 F\n0.146349 0.292698 0.953979 F\n0.032429 0.064857 0.250000 F\n0.967571 0.935143 0.750000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Sc",
"F"
],
"chemical_system": "F-Rb-Sc",
"density": 3.073012051515831,
"density_atomic": 0.053792319484028184,
"volume": 223.08017417919663,
"volume_molar": 11.195168413936996,
"formula_full": "Rb2 Sc2 F8",
"formula_reduced": "RbScF4",
"formula_anonymous": "ABC4",
"energy": -76.87544584,
"energy_per_atom": -6.406287153333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.17944584,
"band_gap": 5.9581,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015574,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.029000Z",
"spacegroup": 63
},
{
"id": "mp-1098281",
"created_at": "2022-09-04T14:47:58.830379Z",
"structure_string": "Cs1 Mg6 B1 O7\n1.0\n3.045861 2.990581 0.000000\n-3.045861 2.990581 0.000000\n0.000000 0.388075 12.192924\nCs Mg B O\n1 6 1 7\ndirect\n0.995674 0.995674 0.033521 Cs\n0.999694 0.999694 0.544214 Mg\n0.496758 0.496758 0.534303 Mg\n0.507414 0.011349 0.359545 Mg\n0.495649 0.975716 0.724066 Mg\n0.011349 0.507414 0.359545 Mg\n0.975716 0.495649 0.724066 Mg\n0.386046 0.386046 0.846867 B\n0.993158 0.993158 0.704721 O\n0.509350 0.509350 0.359508 O\n0.488632 0.488632 0.725363 O\n0.531345 0.132311 0.882223 O\n0.498716 0.998770 0.534653 O\n0.132311 0.531345 0.882223 O\n0.998770 0.498716 0.534653 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"B",
"O"
],
"chemical_system": "B-Cs-Mg-O",
"density": 3.0017660079318444,
"density_atomic": 0.06752860010021235,
"volume": 222.12810539149368,
"volume_molar": 8.917911449464599,
"formula_full": "Cs1 Mg6 B1 O7",
"formula_reduced": "CsMg6BO7",
"formula_anonymous": "ABC6D7",
"energy": -89.54031137,
"energy_per_atom": -5.969354091333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.73131137,
"band_gap": 1.5829,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.029000Z",
"spacegroup": 8
}
]
}