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{
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{
"id": "mp-1192381",
"created_at": "2022-09-04T14:45:35.295278Z",
"structure_string": "Hg4 Te4 O12 F4\n1.0\n0.000000 7.912018 0.000000\n0.000000 0.000000 6.258872\n8.087353 0.000000 0.000000\nHg Te O F\n4 4 12 4\ndirect\n0.385391 0.204004 0.639901 Hg\n0.614609 0.704004 0.360099 Hg\n0.385391 0.704004 0.860099 Hg\n0.614609 0.204004 0.139901 Hg\n0.807485 0.048637 0.614454 Te\n0.192515 0.548637 0.385546 Te\n0.807485 0.548637 0.885546 Te\n0.192515 0.048637 0.114454 Te\n0.577859 0.984007 0.673946 O\n0.422141 0.484007 0.326054 O\n0.577859 0.484007 0.826054 O\n0.422141 0.984007 0.173946 O\n0.795315 0.436210 0.113095 O\n0.204685 0.936210 0.886905 O\n0.795315 0.936210 0.386905 O\n0.204685 0.436210 0.613095 O\n0.881738 0.263538 0.786919 O\n0.118262 0.763538 0.213081 O\n0.881738 0.763538 0.713081 O\n0.118262 0.263538 0.286919 O\n0.734942 0.317925 0.497138 F\n0.265058 0.817925 0.502862 F\n0.734942 0.817925 0.002862 F\n0.265058 0.317925 0.997138 F\n",
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"spacegroup": 29
},
{
"id": "mp-1111639",
"created_at": "2022-09-04T14:45:28.073002Z",
"structure_string": "K2 Na1 Lu1 Cl6\n1.0\n0.000000 5.307538 5.307538\n5.307538 0.000000 5.307538\n5.307538 5.307538 0.000000\nK Na Lu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Lu\n0.757748 0.242252 0.242252 Cl\n0.242252 0.242252 0.757748 Cl\n0.242252 0.757748 0.757748 Cl\n0.242252 0.757748 0.242252 Cl\n0.757748 0.242252 0.757748 Cl\n0.757748 0.757748 0.242252 Cl\n",
"nsites": 10,
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"elements": [
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"Na",
"Lu",
"Cl"
],
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"density": 2.7147782973695893,
"density_atomic": 0.03344187872707855,
"volume": 299.0262622985593,
"volume_molar": 18.007782424986054,
"formula_full": "K2 Na1 Lu1 Cl6",
"formula_reduced": "K2NaLuCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.48730666,
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"energy_uncorrected": -39.80330666,
"band_gap": 5.0025,
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"updated_at": "2021-11-28T01:37:01.262000Z",
"spacegroup": 225
},
{
"id": "mp-1093714",
"created_at": "2022-09-04T14:45:25.923820Z",
"structure_string": "V2 Re1 Rh1\n1.0\n-4.519334 5.047034 7.133578\n4.519334 -5.047034 7.133578\n4.519334 5.047034 -7.133578\nV Re Rh\n2 1 1\ndirect\n0.000000 0.250004 0.250004 V\n0.000000 0.749996 0.749996 V\n0.000000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
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"Re",
"Rh"
],
"chemical_system": "Re-Rh-V",
"density": 0.9975686253043458,
"density_atomic": 0.00614584943450094,
"volume": 650.8457525082229,
"volume_molar": 97.98711836631603,
"formula_full": "V2 Re1 Rh1",
"formula_reduced": "V2ReRh",
"formula_anonymous": "ABC2",
"energy": -23.87061127,
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"energy_uncorrected": -23.87061127,
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"updated_at": "2021-11-28T01:37:01.011000Z",
"spacegroup": 71
},
{
"id": "mp-1080863",
"created_at": "2022-09-04T14:45:25.930482Z",
"structure_string": "Ce12 Se24\n1.0\n10.676094 -11.497010 0.000000\n10.676094 11.497010 0.000000\n-1.704956 0.000000 15.596581\nCe Se\n12 24\ndirect\n0.667603 0.124430 0.896485 Ce\n0.896485 0.667603 0.124430 Ce\n0.124430 0.896485 0.667603 Ce\n0.896485 0.124430 0.667603 Ce\n0.667603 0.896485 0.124430 Ce\n0.124430 0.667603 0.896485 Ce\n0.332397 0.875570 0.103515 Ce\n0.103515 0.332397 0.875570 Ce\n0.875570 0.103515 0.332397 Ce\n0.103515 0.875570 0.332397 Ce\n0.332397 0.103515 0.875570 Ce\n0.875570 0.332397 0.103515 Ce\n0.750991 0.109976 0.750991 Se\n0.750991 0.750991 0.109976 Se\n0.109976 0.750991 0.750991 Se\n0.249009 0.890024 0.249009 Se\n0.249009 0.249009 0.890024 Se\n0.890024 0.249009 0.249009 Se\n0.500000 0.146184 0.853816 Se\n0.853816 0.500000 0.146184 Se\n0.146184 0.853816 0.500000 Se\n0.853816 0.146184 0.500000 Se\n0.500000 0.853816 0.146184 Se\n0.146184 0.500000 0.853816 Se\n0.680541 0.977859 0.977859 Se\n0.977859 0.680541 0.977859 Se\n0.977859 0.977859 0.680541 Se\n0.319459 0.022141 0.022141 Se\n0.022141 0.319459 0.022141 Se\n0.022141 0.022141 0.319459 Se\n0.737399 0.262601 0.000000 Se\n0.000000 0.737399 0.262601 Se\n0.262601 0.000000 0.737399 Se\n0.000000 0.262601 0.737399 Se\n0.737399 0.000000 0.262601 Se\n0.262601 0.737399 0.000000 Se\n",
"nsites": 36,
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"elements": [
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"Se"
],
"chemical_system": "Ce-Se",
"density": 1.5511091892004467,
"density_atomic": 0.009402553256709871,
"volume": 3828.7472580184112,
"volume_molar": 64.04793033958586,
"formula_full": "Ce12 Se24",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -205.32434452,
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"updated_at": "2021-11-28T01:37:08.544000Z",
"spacegroup": 166
},
{
"id": "mp-1196123",
"created_at": "2022-09-04T14:45:37.899138Z",
"structure_string": "Nd8 Hf4 S20\n1.0\n7.397407 0.000000 0.000000\n0.000000 7.964323 0.000000\n0.000000 0.000000 11.693348\nNd Hf S\n8 4 20\ndirect\n0.528068 0.498156 0.322595 Nd\n0.971932 0.001844 0.822595 Nd\n0.471932 0.998156 0.677405 Nd\n0.028068 0.501844 0.177405 Nd\n0.471932 0.501844 0.677405 Nd\n0.028068 0.998156 0.177405 Nd\n0.528068 0.001844 0.322595 Nd\n0.971932 0.498156 0.822595 Nd\n0.073917 0.750000 0.493437 Hf\n0.426083 0.750000 0.993437 Hf\n0.926083 0.250000 0.506563 Hf\n0.573917 0.250000 0.006563 Hf\n0.839466 0.964715 0.587514 S\n0.660534 0.535285 0.087514 S\n0.160534 0.464715 0.412486 S\n0.339466 0.035285 0.912486 S\n0.160534 0.035285 0.412486 S\n0.339466 0.464715 0.912486 S\n0.839466 0.535285 0.587514 S\n0.660534 0.964715 0.087514 S\n0.838946 0.750000 0.319425 S\n0.661054 0.750000 0.819425 S\n0.161054 0.250000 0.680575 S\n0.338946 0.250000 0.180575 S\n0.440339 0.750000 0.494586 S\n0.059661 0.750000 0.994586 S\n0.559661 0.250000 0.505414 S\n0.940339 0.250000 0.005414 S\n0.183261 0.750000 0.704240 S\n0.316739 0.750000 0.204240 S\n0.816739 0.250000 0.295760 S\n0.683261 0.250000 0.795760 S\n",
"nsites": 32,
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"elements": [
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"Hf",
"S"
],
"chemical_system": "Hf-Nd-S",
"density": 6.048064728344304,
"density_atomic": 0.04644967982702645,
"volume": 688.9175580792918,
"volume_molar": 12.964870333715533,
"formula_full": "Nd8 Hf4 S20",
"formula_reduced": "Nd2HfS5",
"formula_anonymous": "AB2C5",
"energy": -231.3912412,
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"updated_at": "2021-11-28T01:37:07.745000Z",
"spacegroup": 62
},
{
"id": "mp-721564",
"created_at": "2022-09-04T14:45:33.722083Z",
"structure_string": "Na24 Si8 H40 O48\n1.0\n9.993634 0.000000 0.000000\n0.000000 10.557025 0.000000\n0.000000 0.000000 11.538402\nNa Si H O\n24 8 40 48\ndirect\n0.062975 0.963640 0.156688 Na\n0.437025 0.963640 0.656688 Na\n0.248252 0.894836 0.437650 Na\n0.251748 0.894836 0.937650 Na\n0.560358 0.878394 0.080816 Na\n0.939642 0.878394 0.580816 Na\n0.060358 0.621606 0.080816 Na\n0.439642 0.621606 0.580816 Na\n0.748252 0.605164 0.437650 Na\n0.751748 0.605164 0.937650 Na\n0.562975 0.536360 0.156688 Na\n0.937025 0.536360 0.656688 Na\n0.437025 0.463640 0.843312 Na\n0.062975 0.463640 0.343312 Na\n0.251748 0.394836 0.562350 Na\n0.248252 0.394836 0.062350 Na\n0.560358 0.378394 0.419184 Na\n0.939642 0.378394 0.919184 Na\n0.439642 0.121606 0.919184 Na\n0.060358 0.121606 0.419184 Na\n0.751748 0.105164 0.562350 Na\n0.748252 0.105164 0.062350 Na\n0.937025 0.036360 0.843312 Na\n0.562975 0.036360 0.343312 Na\n0.974723 0.756397 0.355610 Si\n0.525277 0.756397 0.855610 Si\n0.025277 0.743603 0.855610 Si\n0.474723 0.743603 0.355610 Si\n0.974723 0.256397 0.144390 Si\n0.525277 0.256397 0.644390 Si\n0.474723 0.243603 0.144390 Si\n0.025277 0.243603 0.644390 Si\n0.367603 0.007022 0.142674 H\n0.132397 0.007022 0.642674 H\n0.317030 0.871433 0.194856 H\n0.182970 0.871433 0.694856 H\n0.891109 0.857439 0.040026 H\n0.608891 0.857439 0.540026 H\n0.821654 0.837300 0.163803 H\n0.678346 0.837300 0.663803 H\n0.685497 0.792572 0.284779 H\n0.814503 0.792572 0.784779 H\n0.185497 0.707428 0.284779 H\n0.314503 0.707428 0.784779 H\n0.321654 0.662700 0.163803 H\n0.178346 0.662700 0.663803 H\n0.391109 0.642561 0.040026 H\n0.108891 0.642561 0.540026 H\n0.817030 0.628567 0.194856 H\n0.682970 0.628567 0.694856 H\n0.632397 0.492978 0.642674 H\n0.867603 0.492978 0.142674 H\n0.367603 0.507022 0.357326 H\n0.132397 0.507022 0.857326 H\n0.317030 0.371433 0.305144 H\n0.182970 0.371433 0.805144 H\n0.891109 0.357439 0.459974 H\n0.608891 0.357439 0.959974 H\n0.821654 0.337300 0.336197 H\n0.678346 0.337300 0.836197 H\n0.685497 0.292572 0.215221 H\n0.814503 0.292572 0.715221 H\n0.314503 0.207428 0.715221 H\n0.185497 0.207428 0.215221 H\n0.321654 0.162700 0.336197 H\n0.178346 0.162700 0.836197 H\n0.108891 0.142561 0.959974 H\n0.391109 0.142561 0.459974 H\n0.817030 0.128567 0.305144 H\n0.682970 0.128567 0.805144 H\n0.632397 0.992978 0.857326 H\n0.867603 0.992978 0.357326 H\n0.298908 0.938790 0.132535 O\n0.201092 0.938790 0.632535 O\n0.481791 0.905062 0.869147 O\n0.018209 0.905062 0.369147 O\n0.816240 0.891232 0.092235 O\n0.683760 0.891232 0.592235 O\n0.468406 0.818382 0.480380 O\n0.031594 0.818382 0.980380 O\n0.911262 0.819750 0.772245 O\n0.588738 0.819750 0.272245 O\n0.333116 0.761302 0.284296 O\n0.166884 0.761302 0.784296 O\n0.833116 0.738698 0.284296 O\n0.666884 0.738698 0.784296 O\n0.088738 0.680250 0.272245 O\n0.411262 0.680250 0.772245 O\n0.968406 0.681618 0.480380 O\n0.531594 0.681618 0.980380 O\n0.316240 0.608768 0.092235 O\n0.183760 0.608768 0.592235 O\n0.518209 0.594938 0.369147 O\n0.981791 0.594938 0.869147 O\n0.701092 0.561210 0.632535 O\n0.798908 0.561210 0.132535 O\n0.298908 0.438790 0.367465 O\n0.201092 0.438790 0.867465 O\n0.481791 0.405062 0.630853 O\n0.018209 0.405062 0.130853 O\n0.816240 0.391232 0.407765 O\n0.683760 0.391232 0.907765 O\n0.468406 0.318382 0.019620 O\n0.031594 0.318382 0.519620 O\n0.588738 0.319750 0.227755 O\n0.911262 0.319750 0.727755 O\n0.333116 0.261302 0.215704 O\n0.166884 0.261302 0.715704 O\n0.833116 0.238698 0.215704 O\n0.666884 0.238698 0.715704 O\n0.411262 0.180250 0.727755 O\n0.088738 0.180250 0.227755 O\n0.968406 0.181618 0.019620 O\n0.531594 0.181618 0.519620 O\n0.316240 0.108768 0.407765 O\n0.183760 0.108768 0.907765 O\n0.981791 0.094938 0.630853 O\n0.518209 0.094938 0.130853 O\n0.701092 0.061210 0.867465 O\n0.798908 0.061210 0.367465 O\n",
"nsites": 120,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-Na-O-Si",
"density": 2.1616877970128052,
"density_atomic": 0.09857586352069413,
"volume": 1217.3365336516508,
"volume_molar": 6.109143298283931,
"formula_full": "Na24 Si8 H40 O48",
"formula_reduced": "Na3SiH5O6",
"formula_anonymous": "AB3C5D6",
"energy": -677.68814077,
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"updated_at": "2021-11-28T01:37:03.792000Z",
"spacegroup": 61
},
{
"id": "mp-1204238",
"created_at": "2022-09-04T14:45:32.687215Z",
"structure_string": "Ca12 Si12 O38\n1.0\n3.713562 7.106451 0.000000\n-3.713562 7.106451 0.000000\n0.000000 0.393187 16.628313\nCa Si O\n12 12 38\ndirect\n0.879590 0.625874 0.750476 Ca\n0.625874 0.879590 0.250476 Ca\n0.120410 0.374126 0.249524 Ca\n0.374126 0.120410 0.749524 Ca\n0.536255 0.790788 0.573510 Ca\n0.790788 0.536255 0.073510 Ca\n0.463745 0.209212 0.426490 Ca\n0.209212 0.463744 0.926490 Ca\n0.042463 0.283820 0.574984 Ca\n0.283820 0.042463 0.074984 Ca\n0.957537 0.716180 0.425016 Ca\n0.716180 0.957537 0.925016 Ca\n0.219474 0.543506 0.603075 Si\n0.543506 0.219474 0.103075 Si\n0.780526 0.456494 0.396925 Si\n0.456494 0.780526 0.896925 Si\n0.793361 0.968745 0.605033 Si\n0.968745 0.793361 0.105033 Si\n0.206639 0.031255 0.394967 Si\n0.031255 0.206639 0.894967 Si\n0.642783 0.393771 0.677793 Si\n0.393771 0.642783 0.177793 Si\n0.357217 0.606229 0.322207 Si\n0.606229 0.357217 0.822207 Si\n0.116222 0.883778 0.750000 O\n0.883778 0.116222 0.250000 O\n0.039974 0.789661 0.605399 O\n0.789661 0.039974 0.105399 O\n0.960026 0.210339 0.394601 O\n0.210339 0.960026 0.894601 O\n0.672409 0.922503 0.671139 O\n0.922503 0.672409 0.171139 O\n0.327591 0.077497 0.328861 O\n0.077497 0.327591 0.828861 O\n0.175005 0.418241 0.667957 O\n0.418241 0.175005 0.167957 O\n0.824995 0.581759 0.332043 O\n0.581759 0.824995 0.832043 O\n0.426634 0.530988 0.626698 O\n0.530988 0.426634 0.126698 O\n0.573366 0.469012 0.373302 O\n0.469012 0.573366 0.873302 O\n0.780476 0.176674 0.627337 O\n0.176674 0.780476 0.127337 O\n0.219524 0.823326 0.372663 O\n0.823326 0.219524 0.872663 O\n0.707934 0.970142 0.516881 O\n0.970142 0.707934 0.016881 O\n0.292066 0.029858 0.483119 O\n0.029858 0.292066 0.983119 O\n0.220559 0.463122 0.513847 O\n0.463122 0.220559 0.013847 O\n0.779441 0.536878 0.486153 O\n0.536878 0.779441 0.986153 O\n0.756173 0.505568 0.661457 O\n0.505568 0.756173 0.161457 O\n0.243827 0.494432 0.338543 O\n0.494432 0.243827 0.838543 O\n0.253670 0.001146 0.659547 O\n0.001146 0.253670 0.159547 O\n0.746330 0.998854 0.340453 O\n0.998854 0.746330 0.840453 O\n",
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"formula_full": "Ca12 Si12 O38",
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