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{
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"structure_string": "La10 Si6\n1.0\n4.496411 -7.788013 0.000000\n4.496411 7.788013 0.000000\n0.000000 0.000000 6.820896\nLa Si\n10 6\ndirect\n0.666667 0.333333 0.500000 La\n0.333333 0.666667 0.500000 La\n0.333333 0.666667 0.000000 La\n0.666667 0.333333 0.000000 La\n0.748280 0.748280 0.250000 La\n0.251720 0.000000 0.250000 La\n0.000000 0.251720 0.250000 La\n0.251720 0.251720 0.750000 La\n0.748280 0.000000 0.750000 La\n0.000000 0.748280 0.750000 La\n0.390726 0.390726 0.250000 Si\n0.609274 0.000000 0.250000 Si\n0.000000 0.609274 0.250000 Si\n0.609274 0.609274 0.750000 Si\n0.390726 0.000000 0.750000 Si\n0.000000 0.390726 0.750000 Si\n",
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{
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"structure_string": "Al2 Cr2 W4 O16\n1.0\n5.099578 0.003662 -0.132460\n0.001463 5.547299 0.000984\n0.154106 0.003346 9.173049\nAl Cr W O\n2 2 4 16\ndirect\n0.249759 0.652279 0.250103 Al\n0.750223 0.348153 0.749271 Al\n0.250090 0.638212 0.750673 Cr\n0.749911 0.361339 0.249141 Cr\n0.246356 0.162994 0.500989 W\n0.746543 0.836944 0.001119 W\n0.253172 0.163498 0.998642 W\n0.752341 0.836388 0.498973 W\n0.407082 0.382619 0.136234 O\n0.094633 0.382274 0.363763 O\n0.593315 0.617993 0.864074 O\n0.906445 0.617188 0.636534 O\n0.409166 0.882178 0.611860 O\n0.089276 0.883590 0.888029 O\n0.590397 0.118192 0.388464 O\n0.910944 0.116266 0.112483 O\n0.933013 0.621436 0.139719 O\n0.568410 0.622281 0.359907 O\n0.067200 0.377673 0.859975 O\n0.432094 0.379617 0.639145 O\n0.414861 0.874572 0.119188 O\n0.585216 0.126819 0.881048 O\n0.084247 0.872974 0.381392 O\n0.915304 0.124520 0.619273 O\n",
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"spacegroup": 13
},
{
"id": "mp-998417",
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"structure_string": "Cs1 Sr1 I3\n1.0\n4.576151 4.577025 0.000000\n-4.576151 4.577025 0.000000\n0.000000 0.014678 6.464792\nCs Sr I\n1 1 3\ndirect\n0.001758 0.001758 0.999585 Cs\n0.505731 0.505731 0.517708 Sr\n0.002374 0.499111 0.513510 I\n0.487754 0.487754 0.016780 I\n0.499111 0.002374 0.513510 I\n",
"nsites": 5,
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"density": 3.6866164653866442,
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{
"id": "mp-990424",
"created_at": "2022-09-04T14:41:52.069575Z",
"structure_string": "C4\n1.0\n1.233876 -2.137136 0.000000\n1.233876 2.137136 0.000000\n0.000000 0.000000 25.829221\nC\n4\ndirect\n0.000000 0.000000 0.571190 C\n0.000000 0.000000 0.428810 C\n0.333333 0.666667 0.428819 C\n0.666667 0.333333 0.571181 C\n",
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{
"id": "mp-767946",
"created_at": "2022-09-04T14:41:52.072655Z",
"structure_string": "Mn2 V3 Sb1 P6 O24\n1.0\n7.569138 -4.348799 0.000000\n7.569138 4.348799 0.000000\n5.070563 0.000000 7.105863\nMn V Sb P O\n2 3 1 6 24\ndirect\n0.994460 0.994460 0.994460 Mn\n0.500552 0.500552 0.500552 Mn\n0.644153 0.644153 0.644153 V\n0.855736 0.855736 0.855736 V\n0.357299 0.357299 0.357299 V\n0.144204 0.144204 0.144204 Sb\n0.956461 0.253127 0.545095 P\n0.545095 0.956461 0.253127 P\n0.253127 0.545095 0.956461 P\n0.748098 0.461389 0.043258 P\n0.461389 0.043258 0.748098 P\n0.043258 0.748098 0.461389 P\n0.501216 0.115964 0.308515 O\n0.308515 0.501216 0.115964 O\n0.115964 0.308515 0.501216 O\n0.940711 0.087018 0.734034 O\n0.988615 0.193089 0.384718 O\n0.763807 0.413865 0.557324 O\n0.734034 0.940711 0.087018 O\n0.557324 0.763807 0.413865 O\n0.810913 0.612246 0.007453 O\n0.413865 0.557324 0.763807 O\n0.918531 0.260789 0.059731 O\n0.612246 0.007453 0.810913 O\n0.384718 0.988615 0.193089 O\n0.087018 0.734034 0.940711 O\n0.591371 0.435841 0.238475 O\n0.193089 0.384718 0.988615 O\n0.435841 0.238475 0.591371 O\n0.260789 0.059731 0.918531 O\n0.238475 0.591371 0.435841 O\n0.007453 0.810913 0.612246 O\n0.059731 0.918531 0.260789 O\n0.885538 0.697577 0.488812 O\n0.697577 0.488812 0.885538 O\n0.488812 0.885538 0.697577 O\n",
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"formula_full": "Mn2 V3 Sb1 P6 O24",
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"spacegroup": 146
},
{
"id": "mp-1212011",
"created_at": "2022-09-04T14:41:52.073833Z",
"structure_string": "In4 Sb4 Se12\n1.0\n4.087040 0.000000 0.000000\n0.000000 9.993680 0.000000\n0.000000 0.000000 14.103916\nIn Sb Se\n4 4 12\ndirect\n0.250000 0.647577 0.546556 In\n0.750000 0.352423 0.453444 In\n0.750000 0.852423 0.046556 In\n0.250000 0.147577 0.953444 In\n0.250000 0.528034 0.137335 Sb\n0.750000 0.471966 0.862665 Sb\n0.750000 0.971966 0.637335 Sb\n0.250000 0.028034 0.362665 Sb\n0.250000 0.002845 0.117903 Se\n0.750000 0.997155 0.882097 Se\n0.750000 0.497155 0.617903 Se\n0.250000 0.502845 0.382097 Se\n0.250000 0.812095 0.703271 Se\n0.750000 0.187905 0.296729 Se\n0.750000 0.687905 0.203271 Se\n0.250000 0.312095 0.796729 Se\n0.250000 0.661025 0.974290 Se\n0.750000 0.338975 0.025710 Se\n0.750000 0.838975 0.474290 Se\n0.250000 0.161025 0.525710 Se\n",
"nsites": 20,
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"elements": [
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"formula_full": "In4 Sb4 Se12",
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{
"id": "mp-26138",
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"structure_string": "Mn4 P8 O28\n1.0\n4.015975 4.730241 0.000000\n-4.015975 4.730241 0.000000\n0.000000 4.487719 12.366079\nMn P O\n4 8 28\ndirect\n0.590010 0.121369 0.142788 Mn\n0.121369 0.590010 0.642788 Mn\n0.878631 0.409990 0.357212 Mn\n0.409990 0.878631 0.857212 Mn\n0.586069 0.666057 0.069955 P\n0.333943 0.413931 0.430045 P\n0.250296 0.082576 0.636291 P\n0.917424 0.749704 0.863709 P\n0.082576 0.250296 0.136291 P\n0.749704 0.917424 0.363709 P\n0.666057 0.586069 0.569955 P\n0.413931 0.333943 0.930045 P\n0.645424 0.809316 0.135425 O\n0.561262 0.472493 0.354681 O\n0.573814 0.025689 0.297760 O\n0.087377 0.882514 0.881487 O\n0.393100 0.194739 0.518608 O\n0.527507 0.438738 0.145319 O\n0.117486 0.912623 0.618513 O\n0.211812 0.598542 0.490076 O\n0.025689 0.573814 0.797760 O\n0.401458 0.788188 0.009924 O\n0.087337 0.273951 0.676341 O\n0.805261 0.606900 0.981392 O\n0.190684 0.354576 0.364575 O\n0.273951 0.087337 0.176341 O\n0.726049 0.912663 0.823659 O\n0.809316 0.645424 0.635425 O\n0.194739 0.393100 0.018608 O\n0.912663 0.726049 0.323659 O\n0.598542 0.211812 0.990076 O\n0.974311 0.426186 0.202240 O\n0.788188 0.401458 0.509924 O\n0.882514 0.087377 0.381487 O\n0.472493 0.561262 0.854681 O\n0.606900 0.805261 0.481392 O\n0.912623 0.117486 0.118513 O\n0.426186 0.974311 0.702240 O\n0.438738 0.527507 0.645319 O\n0.354576 0.190684 0.864575 O\n",
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{
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"structure_string": "Al2 V4 O8\n1.0\n5.032968 -0.077992 2.897403\n1.638437 4.759451 2.897403\n-0.111144 -0.077992 5.806320\nAl V O\n2 4 8\ndirect\n0.623410 0.623410 0.623410 Al\n0.376590 0.376590 0.376590 Al\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.253697 0.747775 0.747775 O\n0.252225 0.252225 0.746303 O\n0.252225 0.746303 0.252225 O\n0.248855 0.248855 0.248855 O\n0.747775 0.747775 0.253697 O\n0.746303 0.252225 0.252225 O\n0.747775 0.253697 0.747775 O\n0.751145 0.751145 0.751145 O\n",
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{
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{
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{
"id": "mp-1173850",
"created_at": "2022-09-04T14:41:52.156064Z",
"structure_string": "Na24 Ga4 P12\n1.0\n8.016696 -0.043278 -0.751177\n-4.103996 6.910736 -1.143039\n0.380999 0.961068 16.008517\nNa Ga P\n24 4 12\ndirect\n0.029822 0.857872 0.581463 Na\n0.157798 0.976565 0.927664 Na\n0.046292 0.558025 0.700512 Na\n0.129936 0.622006 0.469821 Na\n0.161117 0.355691 0.997920 Na\n0.427236 0.916046 0.811063 Na\n0.156698 0.291400 0.802127 Na\n0.490153 0.692899 0.937116 Na\n0.263236 0.373503 0.204629 Na\n0.551304 0.793596 0.313185 Na\n0.241282 0.022383 0.304635 Na\n0.643661 0.803251 0.501002 Na\n0.344309 0.182609 0.493804 Na\n0.765722 0.963788 0.700442 Na\n0.428224 0.206812 0.693410 Na\n0.739845 0.623942 0.796725 Na\n0.508649 0.309561 0.062942 Na\n0.840650 0.712978 0.199329 Na\n0.571582 0.081649 0.186457 Na\n0.838126 0.644242 0.001611 Na\n0.723877 0.213962 0.558700 Na\n0.952970 0.446804 0.290793 Na\n0.843377 0.023261 0.072603 Na\n0.969861 0.149405 0.418609 Na\n0.201321 0.705560 0.091749 Ga\n0.366281 0.528667 0.597975 Ga\n0.645631 0.473173 0.405660 Ga\n0.797940 0.294289 0.906986 Ga\n0.180527 0.990367 0.120497 P\n0.096022 0.597534 0.892432 P\n0.383220 0.838236 0.626068 P\n0.086567 0.236414 0.617601 P\n0.333346 0.459164 0.396093 P\n0.494303 0.694300 0.119337 P\n0.503734 0.304759 0.880727 P\n0.672807 0.535552 0.604179 P\n0.916393 0.769804 0.384915 P\n0.633391 0.173364 0.374605 P\n0.902173 0.401781 0.104367 P\n0.819417 0.008788 0.880718 P\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Na",
"Ga",
"P"
],
"chemical_system": "Ga-Na-P",
"density": 2.22375281142179,
"density_atomic": 0.04455260886633031,
"volume": 897.8149881191167,
"volume_molar": 13.516920587227622,
"formula_full": "Na24 Ga4 P12",
"formula_reduced": "Na6GaP3",
"formula_anonymous": "AB3C6",
"energy": -123.36288081,
"energy_per_atom": -3.08407202025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.36288081,
"band_gap": 0.8758999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.396000Z",
"spacegroup": 1
},
{
"id": "mp-1215805",
"created_at": "2022-09-04T14:41:52.163351Z",
"structure_string": "Yb4 Mg1 Mn1 S8\n1.0\n0.000000 5.535259 5.535259\n5.535259 0.000000 5.535259\n5.535259 5.535259 0.000000\nYb Mg Mn S\n4 1 1 8\ndirect\n0.638316 0.120561 0.120561 Yb\n0.120561 0.638316 0.120561 Yb\n0.120561 0.120561 0.638316 Yb\n0.120561 0.120561 0.120561 Yb\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mn\n0.367151 0.877616 0.877616 S\n0.877616 0.367151 0.877616 S\n0.877616 0.877616 0.367151 S\n0.877616 0.877616 0.877616 S\n0.831676 0.389441 0.389441 S\n0.389441 0.831676 0.389441 S\n0.389441 0.389441 0.831676 S\n0.389441 0.389441 0.389441 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Yb",
"Mg",
"Mn",
"S"
],
"chemical_system": "Mg-Mn-S-Yb",
"density": 5.032292358997814,
"density_atomic": 0.04127472608473541,
"volume": 339.1906216714447,
"volume_molar": 14.590383344123904,
"formula_full": "Yb4 Mg1 Mn1 S8",
"formula_reduced": "Yb4MgMnS8",
"formula_anonymous": "ABC4D8",
"energy": -71.77359479,
"energy_per_atom": -5.126685342142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.74959479,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.99989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.534000Z",
"spacegroup": 216
}
]
}