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{
"id": "mp-1206168",
"created_at": "2022-09-04T14:44:01.948294Z",
"structure_string": "Ce2 Cu2 Si4\n1.0\n4.135859 0.000000 0.000000\n0.000000 0.000000 3.899978\n-2.067930 -10.197217 0.000000\nCe Cu Si\n2 2 4\ndirect\n0.859058 0.250000 0.718116 Ce\n0.140942 0.750000 0.281884 Ce\n0.583642 0.250000 0.167284 Cu\n0.416358 0.750000 0.832716 Cu\n0.030009 0.250000 0.060017 Si\n0.969991 0.750000 0.939983 Si\n0.253571 0.250000 0.507142 Si\n0.746429 0.750000 0.492858 Si\n",
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"density": 5.246429701215274,
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"formula_full": "Ce2 Cu2 Si4",
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{
"id": "mp-3224",
"created_at": "2022-09-04T14:44:00.790769Z",
"structure_string": "Mn28 Si4 O48\n1.0\n-4.798234 4.798234 9.521718\n4.798234 -4.798234 9.521718\n4.798234 4.798234 -9.521718\nMn Si O\n28 4 48\ndirect\n0.125000 0.341680 0.716680 Mn\n0.625000 0.908320 0.783320 Mn\n0.125000 0.841680 0.216680 Mn\n0.091680 0.875000 0.716680 Mn\n0.875000 0.625000 0.750000 Mn\n0.875000 0.125000 0.250000 Mn\n0.375000 0.625000 0.250000 Mn\n0.375000 0.125000 0.250000 Mn\n0.875000 0.125000 0.750000 Mn\n0.375000 0.625000 0.750000 Mn\n0.875000 0.625000 0.250000 Mn\n0.375000 0.125000 0.750000 Mn\n0.233168 0.733168 0.966335 Mn\n0.266832 0.233168 0.500000 Mn\n0.733168 0.766832 0.500000 Mn\n0.766832 0.266832 0.033665 Mn\n0.516832 0.516832 0.533665 Mn\n0.483168 0.016832 0.000000 Mn\n0.016832 0.483168 0.000000 Mn\n0.983168 0.983168 0.466335 Mn\n0.658320 0.375000 0.783320 Mn\n0.625000 0.408320 0.283320 Mn\n0.158320 0.375000 0.283320 Mn\n0.591680 0.875000 0.216680 Mn\n0.250000 0.250000 0.000000 Mn\n0.750000 0.750000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.750000 0.250000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.074928 0.536301 0.752592 O\n0.783709 0.322336 0.247408 O\n0.574928 0.822336 0.538628 O\n0.463699 0.216291 0.538628 O\n0.677664 0.925072 0.461372 O\n0.177664 0.716291 0.752592 O\n0.963699 0.425072 0.247408 O\n0.283709 0.036301 0.461372 O\n0.175072 0.427664 0.961372 O\n0.466291 0.213699 0.038628 O\n0.675072 0.713699 0.747408 O\n0.572336 0.533709 0.747408 O\n0.786301 0.824928 0.252592 O\n0.286301 0.033709 0.961372 O\n0.072336 0.324928 0.038628 O\n0.966291 0.927664 0.252592 O\n0.532542 0.563120 0.194768 O\n0.368352 0.337774 0.805232 O\n0.032542 0.837774 0.969423 O\n0.460281 0.491483 0.316669 O\n0.436880 0.631648 0.969423 O\n0.162226 0.131648 0.194768 O\n0.936880 0.967458 0.805232 O\n0.868352 0.063120 0.030577 O\n0.789719 0.606388 0.531202 O\n0.075186 0.258517 0.468798 O\n0.289719 0.758517 0.183331 O\n0.393612 0.924814 0.183331 O\n0.741483 0.210281 0.816669 O\n0.241483 0.424814 0.531202 O\n0.893612 0.710281 0.468798 O\n0.575186 0.106388 0.816669 O\n0.381648 0.912226 0.694768 O\n0.087774 0.782542 0.469423 O\n0.313120 0.618352 0.530577 O\n0.813120 0.282542 0.694768 O\n0.587774 0.118352 0.305232 O\n0.217458 0.686880 0.305232 O\n0.881648 0.186880 0.469423 O\n0.717458 0.412226 0.530577 O\n0.674814 0.991483 0.031202 O\n0.008517 0.039719 0.683331 O\n0.356388 0.325186 0.316669 O\n0.856388 0.539719 0.031202 O\n0.508517 0.825186 0.968798 O\n0.960281 0.643612 0.968798 O\n0.174814 0.143612 0.683331 O\n0.662226 0.467458 0.030577 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Mn-O-Si",
"density": 4.580059544277464,
"density_atomic": 0.09123297418055071,
"volume": 876.8759400705213,
"volume_molar": 6.600837925202505,
"formula_full": "Mn28 Si4 O48",
"formula_reduced": "Mn7SiO12",
"formula_anonymous": "AB7C12",
"energy": -694.6892972200001,
"energy_per_atom": -8.683616215250002,
"energy_above_hull": null,
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"energy_uncorrected": -615.00929722,
"band_gap": 0.2566999999999999,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:08.248000Z",
"spacegroup": 142
},
{
"id": "mp-1235688",
"created_at": "2022-09-04T14:44:00.857177Z",
"structure_string": "Rb1 Li1 Cu2 H3 S2 O10\n1.0\n-4.495225 -3.013251 2.429796\n4.493792 -3.007574 -2.427442\n3.939290 -3.011868 6.014573\nRb Li Cu H S O\n1 1 2 3 2 10\ndirect\n0.512910 0.962881 0.524522 Rb\n0.385319 0.344359 0.269960 Li\n0.006297 0.498420 0.994020 Cu\n0.508016 0.000133 0.994022 Cu\n0.754148 0.509864 0.735698 H\n0.202941 0.567701 0.229436 H\n0.584150 0.509077 0.907457 H\n0.090180 0.184560 0.725066 S\n0.913411 0.790526 0.295302 S\n0.785744 0.017606 0.790833 O\n0.190763 0.423298 0.790889 O\n0.221693 0.965171 0.227927 O\n0.806706 0.549835 0.227521 O\n0.691645 0.432666 0.875802 O\n0.300910 0.591163 0.107998 O\n0.191350 0.007264 0.801354 O\n0.811817 0.966511 0.221096 O\n0.185570 0.297535 0.517026 O\n0.824602 0.672350 0.501404 O\n",
"nsites": 19,
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"elements": [
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"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Li-O-Rb-S",
"density": 3.366085838904662,
"density_atomic": 0.08623105385246776,
"volume": 220.33825578088138,
"volume_molar": 6.9837262690807975,
"formula_full": "Rb1 Li1 Cu2 H3 S2 O10",
"formula_reduced": "RbLiCu2H3(SO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -109.64271341,
"energy_per_atom": -5.7706691268421055,
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"band_gap": 0.1067,
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"updated_at": "2021-11-28T01:36:20.081000Z",
"spacegroup": 8
},
{
"id": "mp-1193332",
"created_at": "2022-09-04T14:44:00.864619Z",
"structure_string": "Rb10 Fe6 O12\n1.0\n-4.415596 4.415596 7.561097\n4.415596 -4.415596 7.561097\n4.415596 4.415596 -7.561097\nRb Fe O\n10 6 12\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750000 0.250000 0.500000 Rb\n0.243356 0.243356 0.000000 Rb\n0.506644 0.006644 0.500000 Rb\n0.756644 0.756644 0.000000 Rb\n0.993356 0.493356 0.500000 Rb\n0.875000 0.840166 0.465166 Rb\n0.375000 0.409834 0.534834 Rb\n0.590166 0.125000 0.965166 Rb\n0.159834 0.625000 0.034834 Rb\n0.875000 0.365149 0.990149 Fe\n0.375000 0.884851 0.009851 Fe\n0.115149 0.125000 0.490149 Fe\n0.634851 0.625000 0.509851 Fe\n0.500000 0.500000 0.000000 Fe\n0.250000 0.750000 0.500000 Fe\n0.098827 0.518392 0.266230 O\n0.651173 0.417403 0.919564 O\n0.252162 0.832597 0.733770 O\n0.497838 0.731608 0.080436 O\n0.167403 0.901173 0.419564 O\n0.582597 0.502162 0.233770 O\n0.481608 0.747838 0.580436 O\n0.268392 0.348827 0.766230 O\n0.875000 0.152321 0.777321 O\n0.375000 0.097679 0.222679 O\n0.902321 0.125000 0.277321 O\n0.847679 0.625000 0.722679 O\n",
"nsites": 28,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-O-Rb",
"density": 3.890919230930252,
"density_atomic": 0.04748260834965657,
"volume": 589.6895931624304,
"volume_molar": 12.682834766897463,
"formula_full": "Rb10 Fe6 O12",
"formula_reduced": "Rb5(FeO2)3",
"formula_anonymous": "A3B5C6",
"energy": -163.48758527,
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"updated_at": "2021-11-28T01:36:27.823000Z",
"spacegroup": 122
},
{
"id": "mp-1214453",
"created_at": "2022-09-04T14:44:00.980166Z",
"structure_string": "Ba2 Ca4 Cu6 O10\n1.0\n3.947363 0.000000 0.000000\n0.000000 3.947363 0.000000\n0.000000 0.000000 20.915741\nBa Ca Cu O\n2 4 6 10\ndirect\n0.500000 0.500000 0.387701 Ba\n0.500000 0.500000 0.612299 Ba\n0.500000 0.500000 0.074708 Ca\n0.500000 0.500000 0.925292 Ca\n0.500000 0.500000 0.223863 Ca\n0.500000 0.500000 0.776137 Ca\n0.000000 0.000000 0.301267 Cu\n0.000000 0.000000 0.698733 Cu\n0.000000 0.000000 0.151485 Cu\n0.000000 0.000000 0.848515 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.306141 O\n0.000000 0.500000 0.693859 O\n0.500000 0.000000 0.306141 O\n0.500000 0.000000 0.693859 O\n0.000000 0.500000 0.152953 O\n0.000000 0.500000 0.847047 O\n0.500000 0.000000 0.152953 O\n0.500000 0.000000 0.847047 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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"density": 4.97412309903572,
"density_atomic": 0.06750489926071875,
"volume": 325.9022714044971,
"volume_molar": 8.921042510916385,
"formula_full": "Ba2 Ca4 Cu6 O10",
"formula_reduced": "BaCa2Cu3O5",
"formula_anonymous": "AB2C3D5",
"energy": -128.16097991,
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"updated_at": "2021-11-28T01:36:08.866000Z",
"spacegroup": 123
},
{
"id": "mp-570186",
"created_at": "2022-09-04T14:44:01.214715Z",
"structure_string": "Ga8 Te8 Br28\n1.0\n11.738838 0.000000 0.000000\n0.000000 10.473173 0.000000\n0.000000 2.215736 14.204635\nGa Te Br\n8 8 28\ndirect\n0.316877 0.905519 0.680529 Ga\n0.108317 0.283604 0.164152 Ga\n0.816877 0.094481 0.819471 Ga\n0.608317 0.716396 0.335848 Ga\n0.891683 0.716396 0.835848 Ga\n0.391683 0.283604 0.664152 Ga\n0.683123 0.094481 0.319471 Ga\n0.183123 0.905519 0.180529 Ga\n0.536282 0.419575 0.126713 Te\n0.442518 0.649498 0.048494 Te\n0.463718 0.580425 0.873287 Te\n0.557482 0.350502 0.951506 Te\n0.057482 0.649498 0.548494 Te\n0.036282 0.580425 0.373287 Te\n0.942518 0.350502 0.451506 Te\n0.963718 0.419575 0.626713 Te\n0.170319 0.387434 0.019444 Br\n0.145608 0.986172 0.615511 Br\n0.060490 0.619359 0.784554 Br\n0.118504 0.724194 0.120289 Br\n0.645608 0.013828 0.884489 Br\n0.939510 0.380641 0.215446 Br\n0.618504 0.275806 0.379711 Br\n0.532489 0.929678 0.366850 Br\n0.032489 0.070322 0.133150 Br\n0.241983 0.254786 0.284052 Br\n0.560490 0.380641 0.715446 Br\n0.758017 0.745214 0.715948 Br\n0.677233 0.133235 0.152480 Br\n0.258017 0.254786 0.784052 Br\n0.741983 0.745214 0.215948 Br\n0.322767 0.866765 0.847520 Br\n0.177233 0.866765 0.347520 Br\n0.439510 0.619359 0.284554 Br\n0.670319 0.612566 0.480556 Br\n0.329681 0.387434 0.519444 Br\n0.822767 0.133235 0.652480 Br\n0.354392 0.986172 0.115511 Br\n0.829681 0.612566 0.980556 Br\n0.967511 0.929678 0.866850 Br\n0.381496 0.724194 0.620289 Br\n0.881496 0.275806 0.879711 Br\n0.854392 0.013828 0.384489 Br\n0.467511 0.070322 0.633150 Br\n",
"nsites": 44,
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"elements": [
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"Te",
"Br"
],
"chemical_system": "Br-Ga-Te",
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"volume": 1746.35875319456,
"volume_molar": 23.901859611808504,
"formula_full": "Ga8 Te8 Br28",
"formula_reduced": "Ga2Te2Br7",
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"energy": -139.63618398,
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"spacegroup": 14
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{
"id": "mp-734596",
"created_at": "2022-09-04T14:44:01.325616Z",
"structure_string": "Cs2 Os4 O18\n1.0\n3.004955 7.384050 0.000000\n-3.004955 7.384050 0.000000\n0.000000 3.542768 10.425275\nCs Os O\n2 4 18\ndirect\n0.353431 0.345399 0.771615 Cs\n0.345399 0.353431 0.271615 Cs\n0.031532 0.967040 0.500152 Os\n0.967040 0.031532 0.000152 Os\n0.617772 0.743622 0.625778 Os\n0.743622 0.617772 0.125778 Os\n0.116986 0.101953 0.381277 O\n0.101953 0.116986 0.881277 O\n0.997870 0.991507 0.659522 O\n0.991507 0.997870 0.159522 O\n0.156520 0.690093 0.472431 O\n0.690093 0.156520 0.972431 O\n0.730353 0.152209 0.480491 O\n0.152209 0.730353 0.980491 O\n0.421198 0.717759 0.539794 O\n0.717759 0.421198 0.039794 O\n0.767222 0.753170 0.708475 O\n0.753170 0.767222 0.208475 O\n0.388427 0.052117 0.577961 O\n0.052117 0.388427 0.077961 O\n0.541355 0.602765 0.748887 O\n0.602765 0.541355 0.248887 O\n0.844091 0.572407 0.504918 O\n0.572407 0.844091 0.004918 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 462.64739043346975,
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"formula_full": "Cs2 Os4 O18",
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"spacegroup": 9
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{
"id": "mp-1225069",
"created_at": "2022-09-04T14:44:01.383483Z",
"structure_string": "Er2 Al1 Co3\n1.0\n4.155132 -2.645648 0.000000\n4.155132 2.645648 0.000000\n2.470599 0.000000 4.261539\nEr Al Co\n2 1 3\ndirect\n0.629535 0.629535 0.629535 Er\n0.370465 0.370465 0.370465 Er\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
"nsites": 6,
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"updated_at": "2021-11-28T01:36:20.828000Z",
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{
"id": "mp-768142",
"created_at": "2022-09-04T14:44:00.843160Z",
"structure_string": "Li13 Nb14 Zn1 O42\n1.0\n9.065656 0.000000 0.000000\n-1.511785 9.149735 0.000000\n-1.503750 -2.607027 9.420822\nLi Nb Zn O\n13 14 1 42\ndirect\n0.103174 0.691877 0.926234 Li\n0.745957 0.763920 0.711732 Li\n0.387999 0.833945 0.496835 Li\n0.031320 0.905631 0.282728 Li\n0.674413 0.976457 0.068865 Li\n0.817532 0.548422 0.354124 Li\n0.530775 0.406279 0.783260 Li\n0.174333 0.476734 0.568734 Li\n0.888762 0.334044 0.997683 Li\n0.459810 0.620461 0.139682 Li\n0.603582 0.191274 0.425771 Li\n0.315997 0.048387 0.854723 Li\n0.245324 0.262308 0.211290 Li\n0.356142 0.927723 0.214832 Nb\n0.710885 0.854149 0.428340 Nb\n0.069876 0.778779 0.643927 Nb\n0.428704 0.714715 0.858777 Nb\n0.854146 0.431703 0.719957 Nb\n0.498241 0.500080 0.501071 Nb\n0.785394 0.641543 0.072951 Nb\n0.218841 0.357904 0.932953 Nb\n0.142961 0.571938 0.286637 Nb\n0.639626 0.071754 0.792077 Nb\n0.572529 0.286222 0.147608 Nb\n0.290140 0.141652 0.572779 Nb\n0.928258 0.215204 0.357566 Nb\n0.999496 0.999428 0.001376 Nb\n0.959861 0.119356 0.641947 Zn\n0.127550 0.997027 0.652852 O\n0.758497 0.990271 0.650081 O\n0.881656 0.994920 0.403652 O\n0.595558 0.851988 0.828965 O\n0.254354 0.987875 0.397582 O\n0.968163 0.845299 0.826673 O\n0.266928 0.813931 0.810939 O\n0.552081 0.956325 0.382742 O\n0.873584 0.741744 0.525372 O\n0.587935 0.598504 0.953616 O\n0.158929 0.883815 0.096466 O\n0.560346 0.711371 0.509483 O\n0.845728 0.852635 0.080610 O\n0.272850 0.566994 0.937406 O\n0.898454 0.558239 0.932423 O\n0.183859 0.702800 0.504812 O\n0.468893 0.844631 0.076456 O\n0.024554 0.567723 0.686274 O\n0.310489 0.709511 0.259086 O\n0.681995 0.701431 0.254344 O\n0.397455 0.558743 0.683748 O\n0.694392 0.528698 0.667617 O\n0.980116 0.670258 0.239499 O\n0.301560 0.455350 0.381841 O\n0.016164 0.308732 0.809019 O\n0.702311 0.280545 0.791975 O\n0.987859 0.424704 0.366169 O\n0.611463 0.417128 0.362467 O\n0.325339 0.274074 0.790999 O\n0.453847 0.281958 0.544501 O\n0.738158 0.424249 0.115757 O\n0.166610 0.137846 0.973418 O\n0.827471 0.272116 0.541813 O\n0.540702 0.131562 0.968297 O\n0.110655 0.416529 0.112053 O\n0.408549 0.384538 0.095959 O\n0.837552 0.099093 0.953202 O\n0.123020 0.240564 0.526529 O\n0.729788 0.169295 0.238313 O\n0.442889 0.026608 0.667138 O\n0.416791 0.138037 0.222811 O\n0.040551 0.131269 0.220114 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Zn",
"O"
],
"chemical_system": "Li-Nb-O-Zn",
"density": 4.5225839967211305,
"density_atomic": 0.08957802651816392,
"volume": 781.4416405546282,
"volume_molar": 6.7227879359218505,
"formula_full": "Li13 Nb14 Zn1 O42",
"formula_reduced": "Li13Nb14ZnO42",
"formula_anonymous": "AB13C14D42",
"energy": -575.71864011,
"energy_per_atom": -8.224552001571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -546.86464011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9038382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.233000Z",
"spacegroup": 1
},
{
"id": "mp-760729",
"created_at": "2022-09-04T14:44:00.859755Z",
"structure_string": "Ca4 Ga4 Si2 H4 O16\n1.0\n-4.522079 4.522079 4.510176\n4.522079 -4.522079 4.510176\n4.522079 4.522079 -4.510176\nCa Ga Si H O\n4 4 2 4 16\ndirect\n0.999333 0.721050 0.004787 Ca\n0.278950 0.283737 0.278283 Ca\n0.716263 0.994546 0.995213 Ca\n0.005454 0.000667 0.721717 Ca\n0.502659 0.756013 0.257413 Ga\n0.243987 0.501399 0.746646 Ga\n0.754754 0.497341 0.253354 Ga\n0.498601 0.245246 0.742587 Ga\n0.250000 0.750000 0.500000 Si\n0.750000 0.250000 0.500000 Si\n0.349593 0.985226 0.012099 H\n0.973126 0.337494 0.987901 H\n0.662506 0.650407 0.635632 H\n0.014774 0.026874 0.364368 H\n0.441063 0.740141 0.001857 O\n0.021825 0.731689 0.459306 O\n0.000279 0.227235 0.995876 O\n0.268311 0.727617 0.290136 O\n0.437481 0.978175 0.709863 O\n0.231359 0.004403 0.004124 O\n0.995597 0.999721 0.226955 O\n0.272383 0.562519 0.540694 O\n0.560794 0.558937 0.299078 O\n0.738284 0.439206 0.998143 O\n0.259859 0.261716 0.700922 O\n0.729568 0.265168 0.288942 O\n0.772765 0.768641 0.773045 O\n0.559374 0.270432 0.535600 O\n0.734832 0.023774 0.464400 O\n0.976226 0.440626 0.711058 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ca",
"Ga",
"Si",
"H",
"O"
],
"chemical_system": "Ca-Ga-H-O-Si",
"density": 3.4001233598747125,
"density_atomic": 0.0813188977898953,
"volume": 368.91793685535913,
"volume_molar": 7.405585815439214,
"formula_full": "Ca4 Ga4 Si2 H4 O16",
"formula_reduced": "Ca2Ga2Si(HO4)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -203.39658684,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -192.40458684,
"band_gap": 3.5382,
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"is_magnetic": false,
"total_magnetization": 0.0004513,
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"updated_at": "2021-11-28T01:36:11.559000Z",
"spacegroup": 82
},
{
"id": "mp-1174009",
"created_at": "2022-09-04T14:44:00.864910Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n4.822257 -0.214945 -1.422958\n-0.635041 4.931553 2.862351\n0.038111 -0.055053 5.830935\nLi Mn Co O\n5 2 1 8\ndirect\n0.498028 0.263983 0.733611 Li\n0.502580 0.749869 0.747699 Li\n0.501972 0.736017 0.266388 Li\n0.497420 0.250130 0.252301 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000003 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Co\n0.236036 0.854939 0.906778 O\n0.224759 0.362109 0.888282 O\n0.218900 0.360405 0.358836 O\n0.216625 0.891390 0.357572 O\n0.781100 0.639594 0.641164 O\n0.783375 0.108610 0.642428 O\n0.763964 0.145060 0.093222 O\n0.775241 0.637891 0.111718 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.96531355210981,
"density_atomic": 0.11525305890583817,
"volume": 138.82494878571518,
"volume_molar": 5.22514614117105,
"formula_full": "Li5 Mn2 Co1 O8",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -107.00441806,
"energy_per_atom": -6.68777612875,
"energy_above_hull": null,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:33.629000Z",
"spacegroup": 2
},
{
"id": "mp-1190915",
"created_at": "2022-09-04T14:43:58.760696Z",
"structure_string": "Tc6 Cl18\n1.0\n7.574363 -5.239869 0.000000\n7.574363 5.239869 0.000000\n3.949474 0.000000 8.320388\nTc Cl\n6 18\ndirect\n0.380071 0.147315 0.147315 Tc\n0.147315 0.380071 0.147315 Tc\n0.147315 0.147315 0.380071 Tc\n0.619929 0.852685 0.852685 Tc\n0.852685 0.619929 0.852685 Tc\n0.852685 0.852685 0.619929 Tc\n0.376117 0.919005 0.376117 Cl\n0.376117 0.376117 0.919005 Cl\n0.919005 0.376117 0.376117 Cl\n0.623883 0.080995 0.623883 Cl\n0.623883 0.623883 0.080995 Cl\n0.080995 0.623883 0.623883 Cl\n0.326218 0.006756 0.006756 Cl\n0.006756 0.326218 0.006756 Cl\n0.006756 0.006756 0.326218 Cl\n0.673782 0.993244 0.993244 Cl\n0.993244 0.673782 0.993244 Cl\n0.993244 0.993244 0.673782 Cl\n0.534583 0.228881 0.228881 Cl\n0.228881 0.534583 0.228881 Cl\n0.228881 0.228881 0.534583 Cl\n0.465417 0.771119 0.771119 Cl\n0.771119 0.465417 0.771119 Cl\n0.771119 0.771119 0.465417 Cl\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Tc",
"Cl"
],
"chemical_system": "Cl-Tc",
"density": 3.082861384114912,
"density_atomic": 0.03633884527742697,
"volume": 660.4502651851836,
"volume_molar": 16.572185258018763,
"formula_full": "Tc6 Cl18",
"formula_reduced": "TcCl3",
"formula_anonymous": "AB3",
"energy": -123.48010121,
"energy_per_atom": -5.145004217083334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:24.288000Z",
"spacegroup": 166
}
]
}