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{
"id": "mp-15148",
"created_at": "2022-09-04T14:41:23.102558Z",
"structure_string": "K16 Nb8 S44\n1.0\n7.574753 0.000000 0.000000\n0.000000 13.533083 0.000000\n0.000000 0.000000 18.423132\nK Nb S\n16 8 44\ndirect\n0.668620 0.774777 0.373005 K\n0.331380 0.225223 0.873005 K\n0.331380 0.274777 0.373005 K\n0.668620 0.725223 0.873005 K\n0.186269 0.591315 0.472561 K\n0.813731 0.408685 0.972561 K\n0.813731 0.091315 0.472561 K\n0.186269 0.908685 0.972561 K\n0.782909 0.461299 0.267779 K\n0.217091 0.538701 0.767779 K\n0.217091 0.961299 0.267779 K\n0.782909 0.038701 0.767779 K\n0.207035 0.284338 0.119639 K\n0.792965 0.715662 0.619639 K\n0.792965 0.784338 0.119639 K\n0.207035 0.215662 0.619639 K\n0.259504 0.555379 0.026734 Nb\n0.740496 0.444621 0.526734 Nb\n0.740496 0.055379 0.026734 Nb\n0.259504 0.944621 0.526734 Nb\n0.197338 0.617320 0.210264 Nb\n0.802662 0.382680 0.710264 Nb\n0.802662 0.117320 0.210264 Nb\n0.197338 0.882680 0.710264 Nb\n0.253985 0.411498 0.964785 S\n0.746015 0.588502 0.464785 S\n0.746015 0.911498 0.964785 S\n0.253985 0.088502 0.464785 S\n0.257626 0.673099 0.919633 S\n0.742374 0.326901 0.419633 S\n0.742374 0.173099 0.919633 S\n0.257626 0.826901 0.419633 S\n0.018024 0.653994 0.972795 S\n0.981976 0.346006 0.472795 S\n0.981976 0.153994 0.972795 S\n0.018024 0.846006 0.472795 S\n0.465652 0.517363 0.128315 S\n0.534348 0.482637 0.628315 S\n0.534348 0.017363 0.128315 S\n0.465652 0.982637 0.628315 S\n0.392871 0.566255 0.315538 S\n0.576923 0.594021 0.041870 S\n0.423077 0.094021 0.041870 S\n0.576923 0.905979 0.541870 S\n0.244639 0.454827 0.266540 S\n0.755361 0.545173 0.766540 S\n0.755361 0.954827 0.266540 S\n0.244639 0.045173 0.766540 S\n0.028431 0.985641 0.619898 S\n0.971569 0.014359 0.119898 S\n0.971569 0.485641 0.619898 S\n0.028431 0.514359 0.119898 S\n0.223890 0.764365 0.606059 S\n0.776110 0.235635 0.106059 S\n0.776110 0.264365 0.606059 S\n0.223890 0.735635 0.106059 S\n0.397460 0.740252 0.691867 S\n0.602540 0.259748 0.191867 S\n0.602540 0.240252 0.691867 S\n0.397460 0.759748 0.191867 S\n0.966275 0.817200 0.770918 S\n0.033725 0.182800 0.270918 S\n0.033725 0.317200 0.770918 S\n0.966275 0.682800 0.270918 S\n0.392871 0.933745 0.815538 S\n0.607129 0.066255 0.315538 S\n0.607129 0.433745 0.815538 S\n0.423077 0.405979 0.541870 S\n",
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"spacegroup": 29
},
{
"id": "mp-1196209",
"created_at": "2022-09-04T14:41:23.124390Z",
"structure_string": "Zr2 S4 O30\n1.0\n-1.495695 6.962738 -0.233599\n-0.337230 0.142473 7.630898\n12.747405 -1.794240 -0.829793\nZr S O\n2 4 30\ndirect\n0.823011 0.544192 0.807840 Zr\n0.176989 0.455808 0.192161 Zr\n0.691750 0.319781 0.606692 S\n0.308250 0.680219 0.393308 S\n0.747292 0.278507 0.994878 S\n0.252708 0.721493 0.005122 S\n0.946419 0.833337 0.683282 O\n0.053581 0.166663 0.316718 O\n0.776089 0.437099 0.932008 O\n0.223911 0.562901 0.067992 O\n0.818489 0.122951 0.949978 O\n0.181511 0.877049 0.050022 O\n0.838814 0.296447 0.727454 O\n0.161186 0.703553 0.272546 O\n0.307362 0.369375 0.741242 O\n0.692638 0.630625 0.258758 O\n0.188692 0.469541 0.688352 O\n0.811308 0.530459 0.311648 O\n0.100094 0.659987 0.885482 O\n0.899906 0.340013 0.114518 O\n0.666881 0.521733 0.631495 O\n0.333119 0.478267 0.368505 O\n0.845075 0.899349 0.600982 O\n0.154925 0.100651 0.399018 O\n0.788888 0.285318 0.525563 O\n0.211112 0.714682 0.474437 O\n0.398075 0.951722 0.776346 O\n0.601925 0.048278 0.223654 O\n0.582529 0.714017 0.801699 O\n0.417471 0.285983 0.198301 O\n0.559238 0.891910 0.776050 O\n0.440762 0.108090 0.223950 O\n0.548664 0.278083 0.998492 O\n0.451336 0.721917 0.001508 O\n0.506543 0.220381 0.585001 O\n0.493457 0.779619 0.414999 O\n",
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"elements": [
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{
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"structure_string": "Sr2 Ca1 V2 Si4 O14\n1.0\n5.438063 0.703802 -2.091276\n0.914716 7.277439 -0.333816\n-0.295868 -0.343195 8.210198\nSr Ca V Si O\n2 1 2 4 14\ndirect\n0.316010 0.784228 0.476422 Sr\n0.746291 0.253195 0.584634 Sr\n0.958018 0.514502 0.996677 Ca\n0.986719 0.893840 0.842160 V\n0.977230 0.100172 0.146112 V\n0.324806 0.493594 0.806335 Si\n0.626479 0.517884 0.211507 Si\n0.603004 0.962007 0.215314 Si\n0.417640 0.066306 0.804071 Si\n0.656735 0.731739 0.183403 O\n0.283534 0.282275 0.725517 O\n0.401361 0.471795 0.022920 O\n0.556090 0.060376 0.022282 O\n0.539695 0.545430 0.755352 O\n0.897004 0.379659 0.221994 O\n0.381018 0.041981 0.291378 O\n0.194254 0.952117 0.726066 O\n0.956360 0.182240 0.924214 O\n0.043775 0.829260 0.072390 O\n0.871215 0.018019 0.344289 O\n0.615905 0.972018 0.706520 O\n0.036436 0.626375 0.743254 O\n0.535420 0.506172 0.368855 O\n",
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"formula_full": "Sr2 Ca1 V2 Si4 O14",
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{
"id": "mp-1180365",
"created_at": "2022-09-04T14:41:23.256847Z",
"structure_string": "Mg12 Cr4\n1.0\n4.885840 0.000000 0.000000\n0.000000 8.286402 0.000000\n0.000000 0.000000 8.760136\nMg Cr\n12 4\ndirect\n0.750000 0.262397 0.297930 Mg\n0.750000 0.237603 0.797930 Mg\n0.250000 0.737603 0.702070 Mg\n0.250000 0.762397 0.202070 Mg\n0.750000 0.950224 0.090290 Mg\n0.750000 0.549776 0.590290 Mg\n0.250000 0.049776 0.909710 Mg\n0.250000 0.450224 0.409710 Mg\n0.250000 0.096822 0.571622 Mg\n0.250000 0.403178 0.071622 Mg\n0.750000 0.903178 0.428378 Mg\n0.750000 0.596822 0.928378 Mg\n0.250000 0.097734 0.244488 Cr\n0.250000 0.402266 0.744488 Cr\n0.750000 0.902266 0.755512 Cr\n0.750000 0.597734 0.255512 Cr\n",
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{
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"structure_string": "Eu1 B2 Rh3\n1.0\n2.835553 -4.911322 0.000000\n2.835553 4.911322 0.000000\n0.000000 0.000000 2.964209\nEu B Rh\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Eu\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n",
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{
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{
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"structure_string": "Cs6 Y4 Br18\n1.0\n7.824759 -6.999887 0.000000\n7.824759 6.999887 0.000000\n1.562787 0.000000 10.381858\nCs Y Br\n6 4 18\ndirect\n0.089679 0.750000 0.410321 Cs\n0.750000 0.410321 0.089679 Cs\n0.250000 0.589679 0.910321 Cs\n0.410321 0.089679 0.750000 Cs\n0.910321 0.250000 0.589679 Cs\n0.589679 0.910321 0.250000 Cs\n0.348131 0.348131 0.348131 Y\n0.651869 0.651869 0.651869 Y\n0.848131 0.848131 0.848131 Y\n0.151869 0.151869 0.151869 Y\n0.264655 0.920006 0.081507 Br\n0.735345 0.079994 0.918493 Br\n0.903837 0.596163 0.750000 Br\n0.079994 0.918493 0.735345 Br\n0.596163 0.750000 0.903837 Br\n0.418493 0.579994 0.235345 Br\n0.250000 0.096163 0.403837 Br\n0.920006 0.081507 0.264655 Br\n0.581507 0.420006 0.764655 Br\n0.081507 0.264655 0.920006 Br\n0.918493 0.735345 0.079994 Br\n0.420006 0.764655 0.581507 Br\n0.235345 0.418493 0.579994 Br\n0.750000 0.903837 0.596163 Br\n0.096163 0.403837 0.250000 Br\n0.764655 0.581507 0.420006 Br\n0.403837 0.250000 0.096163 Br\n0.579994 0.235345 0.418493 Br\n",
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{
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"structure_string": "Ho12 In2 Co4\n1.0\n-4.681802 4.782910 4.975067\n4.681802 -4.782910 4.975067\n4.681802 4.782910 -4.975067\nHo In Co\n12 2 4\ndirect\n0.315322 0.619467 0.304145 Ho\n0.684678 0.380533 0.695855 Ho\n0.315322 0.011176 0.695855 Ho\n0.684678 0.988824 0.304145 Ho\n0.186808 0.287857 0.474665 Ho\n0.813192 0.712143 0.525335 Ho\n0.186808 0.712143 0.898951 Ho\n0.813192 0.287857 0.101049 Ho\n0.442612 0.231805 0.210807 Ho\n0.557388 0.768195 0.789193 Ho\n0.020998 0.231805 0.789193 Ho\n0.979002 0.768195 0.210807 Ho\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.112577 0.612577 0.500000 Co\n0.887423 0.387423 0.500000 Co\n0.376218 0.000000 0.376218 Co\n0.623782 0.000000 0.623782 Co\n",
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"density": 9.109210908283906,
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{
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"structure_string": "Tb1 Lu1 Rh2\n1.0\n0.000000 3.403800 3.403800\n3.403800 0.000000 3.403800\n3.403800 3.403800 0.000000\nTb Lu Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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"structure_string": "Mg1 Nb3\n1.0\n-2.230995 2.230995 3.695127\n2.230995 -2.230995 3.695127\n2.230995 2.230995 -3.695127\nMg Nb\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Nb\n0.750000 0.250000 0.500000 Nb\n0.250000 0.750000 0.500000 Nb\n",
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"total_magnetization": 0.003398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.781000Z",
"spacegroup": 139
},
{
"id": "mp-1188899",
"created_at": "2022-09-04T14:41:22.559329Z",
"structure_string": "Mg1 H4 Cl2 O10\n1.0\n0.000000 5.298424 0.000000\n1.735911 0.000000 -5.251129\n-7.333861 -2.649212 0.000000\nMg H Cl O\n1 4 2 10\ndirect\n0.000000 0.500000 0.000000 Mg\n0.311112 0.421657 0.325375 H\n0.014263 0.421657 0.325375 H\n0.688888 0.578343 0.674625 H\n0.985737 0.578343 0.674625 H\n0.621000 0.829067 0.241999 Cl\n0.379000 0.170933 0.758001 Cl\n0.878557 0.607737 0.757114 O\n0.121443 0.392263 0.242886 O\n0.321466 0.907444 0.642932 O\n0.678534 0.092556 0.357068 O\n0.335233 0.778090 0.117289 O\n0.782056 0.778090 0.117289 O\n0.664767 0.221910 0.882711 O\n0.217944 0.221910 0.882711 O\n0.319421 0.339080 0.638842 O\n0.680579 0.660920 0.361158 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Mg",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mg-O",
"density": 2.10966555119125,
"density_atomic": 0.08331378214771001,
"volume": 204.04787253398345,
"volume_molar": 7.228264765754036,
"formula_full": "Mg1 H4 Cl2 O10",
"formula_reduced": "MgH4(ClO5)2",
"formula_anonymous": "AB2C4D10",
"energy": -86.25901996,
"energy_per_atom": -5.074059997647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.38901996,
"band_gap": 5.113,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0137925,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.361000Z",
"spacegroup": 12
},
{
"id": "mp-976122",
"created_at": "2022-09-04T14:41:22.568071Z",
"structure_string": "Ge3 Sb1\n1.0\n0.000000 3.515702 3.515702\n3.515702 0.000000 3.515702\n3.515702 3.515702 0.000000\nGe Sb\n3 1\ndirect\n0.250000 0.250000 0.250000 Ge\n0.750000 0.750000 0.750000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ge",
"Sb"
],
"chemical_system": "Ge-Sb",
"density": 6.490122745008725,
"density_atomic": 0.04602500321906132,
"volume": 86.90928235162826,
"volume_molar": 13.084498291802232,
"formula_full": "Ge3 Sb1",
"formula_reduced": "Ge3Sb",
"formula_anonymous": "AB3",
"energy": -16.85552744,
"energy_per_atom": -4.21388186,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.66352744,
"band_gap": 0.0,
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"total_magnetization": 0.0009096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.413000Z",
"spacegroup": 225
}
]
}