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{
"id": "mp-1046494",
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"structure_string": "Ba2 Ca2 Mn3 Tl2 O10\n1.0\n3.987359 0.000000 0.000000\n0.000017 4.028278 0.000000\n-1.970233 -1.966821 18.367357\nBa Ca Mn Tl O\n2 2 3 2 10\ndirect\n0.153457 0.205059 0.290083 Ba\n0.845445 0.920849 0.705731 Ba\n0.947733 0.018042 0.906503 Ca\n0.054581 0.108539 0.094125 Ca\n0.398904 0.473204 0.813950 Mn\n0.604065 0.653722 0.189319 Mn\n0.502388 0.564126 0.000353 Mn\n0.720385 0.833806 0.431879 Tl\n0.279455 0.364485 0.560397 Tl\n0.907918 0.482345 0.832558 O\n0.344004 0.420637 0.704669 O\n0.407887 0.981291 0.830879 O\n0.771587 0.724369 0.542659 O\n0.503754 0.064830 0.001789 O\n0.596165 0.145922 0.173399 O\n0.662884 0.697533 0.310361 O\n0.095352 0.647130 0.171366 O\n0.218893 0.118862 0.429265 O\n0.003102 0.565119 0.001676 O\n",
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{
"id": "mp-772364",
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"structure_string": "Li9 Cr12 Co7 O48\n1.0\n5.106063 0.000000 0.000000\n-0.000539 10.258084 0.000000\n-0.029546 -0.025792 17.348327\nLi Cr Co O\n9 12 7 48\ndirect\n0.905878 0.751369 0.248812 Li\n0.753982 0.580386 0.972018 Li\n0.751290 0.420624 0.472766 Li\n0.751325 0.079365 0.472818 Li\n0.742618 0.748335 0.803313 Li\n0.253782 0.246832 0.194562 Li\n0.245881 0.076544 0.028869 Li\n0.234922 0.748496 0.700011 Li\n0.094449 0.250325 0.748414 Li\n0.772576 0.250438 0.942424 Cr\n0.771018 0.973085 0.654904 Cr\n0.771517 0.528053 0.654515 Cr\n0.716881 0.471307 0.155029 Cr\n0.720850 0.027513 0.156642 Cr\n0.718387 0.749812 0.445078 Cr\n0.282332 0.249651 0.558716 Cr\n0.282631 0.525148 0.843576 Cr\n0.283944 0.973924 0.845457 Cr\n0.229696 0.469592 0.343564 Cr\n0.229100 0.030642 0.344214 Cr\n0.225377 0.750725 0.055529 Cr\n0.756653 0.249174 0.299977 Co\n0.754912 0.928430 0.975146 Co\n0.591080 0.251486 0.750777 Co\n0.406941 0.750172 0.247835 Co\n0.246290 0.929313 0.526895 Co\n0.245397 0.570179 0.526823 Co\n0.242952 0.428819 0.025230 Co\n0.950272 0.757593 0.000919 O\n0.952952 0.388257 0.365838 O\n0.952067 0.111480 0.366921 O\n0.888745 0.372242 0.211413 O\n0.899958 0.126346 0.212375 O\n0.901647 0.878558 0.466972 O\n0.901012 0.620700 0.466431 O\n0.900597 0.995976 0.078244 O\n0.905812 0.500990 0.078608 O\n0.823494 0.251968 0.845323 O\n0.821521 0.385116 0.703049 O\n0.816766 0.117079 0.703870 O\n0.652918 0.887859 0.203974 O\n0.651309 0.610649 0.201963 O\n0.647623 0.749894 0.351306 O\n0.589355 0.501308 0.576433 O\n0.589310 0.999257 0.576711 O\n0.608360 0.116830 0.965445 O\n0.584194 0.375514 0.966184 O\n0.603998 0.874880 0.709142 O\n0.602316 0.626074 0.708823 O\n0.557506 0.894787 0.873582 O\n0.548891 0.605288 0.869394 O\n0.543130 0.249885 0.502501 O\n0.439145 0.749930 0.502243 O\n0.441185 0.394085 0.126056 O\n0.451162 0.104797 0.130605 O\n0.423990 0.373807 0.292134 O\n0.423959 0.126631 0.293211 O\n0.417333 0.875342 0.032939 O\n0.392209 0.616052 0.033490 O\n0.394077 0.996297 0.425135 O\n0.392982 0.503483 0.424762 O\n0.359695 0.249711 0.653945 O\n0.357938 0.382662 0.795082 O\n0.354166 0.114680 0.797301 O\n0.170015 0.891395 0.296461 O\n0.171208 0.609386 0.295984 O\n0.166653 0.751546 0.150920 O\n0.103301 0.493029 0.922077 O\n0.095569 0.003917 0.922206 O\n0.100769 0.380621 0.537517 O\n0.100061 0.118757 0.537684 O\n0.111071 0.877838 0.789738 O\n0.100236 0.618788 0.789291 O\n0.053404 0.898759 0.628510 O\n0.053559 0.602851 0.627861 O\n0.049898 0.257367 0.995515 O\n",
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],
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{
"id": "mp-38843",
"created_at": "2022-09-04T14:42:48.476497Z",
"structure_string": "Ca1 Ta2 O6\n1.0\n0.000000 3.966838 3.966838\n3.966838 0.000000 3.966838\n3.966838 3.966838 0.000000\nCa Ta O\n1 2 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Ta\n0.250000 0.250000 0.250000 Ta\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"formula_full": "Ca1 Ta2 O6",
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{
"id": "mp-28575",
"created_at": "2022-09-04T14:42:48.482766Z",
"structure_string": "W2 S16 Cl12\n1.0\n8.512666 0.000000 0.000000\n-0.016377 8.517355 0.000000\n-2.381314 -1.472031 14.240378\nW S Cl\n2 16 12\ndirect\n0.712666 0.223476 0.892777 W\n0.287334 0.776524 0.107223 W\n0.427193 0.750904 0.656783 S\n0.572807 0.249096 0.343217 S\n0.268170 0.898008 0.586541 S\n0.731830 0.101992 0.413459 S\n0.092574 0.957759 0.665482 S\n0.907426 0.042241 0.334518 S\n0.896025 0.812081 0.618286 S\n0.103975 0.187919 0.381714 S\n0.901131 0.628997 0.701541 S\n0.098869 0.371003 0.298459 S\n0.996868 0.433924 0.636774 S\n0.003132 0.566076 0.363226 S\n0.235009 0.422340 0.692319 S\n0.764991 0.577660 0.307681 S\n0.631166 0.480048 0.394527 S\n0.368834 0.519952 0.605473 S\n0.752409 0.250044 0.054570 Cl\n0.247591 0.749956 0.945430 Cl\n0.672844 0.196326 0.730508 Cl\n0.327156 0.803674 0.269492 Cl\n0.450965 0.147319 0.889247 Cl\n0.549035 0.852681 0.110753 Cl\n0.636852 0.483796 0.892146 Cl\n0.363148 0.516204 0.107854 Cl\n0.974036 0.300459 0.895797 Cl\n0.025964 0.699541 0.104203 Cl\n0.788126 0.963058 0.892858 Cl\n0.211874 0.036942 0.107142 Cl\n",
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],
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"spacegroup": 2
},
{
"id": "mp-1096025",
"created_at": "2022-09-04T14:42:48.489376Z",
"structure_string": "Ca1 Pd1 Au2\n1.0\n-5.259576 6.144988 8.679319\n5.259576 -6.144988 8.679319\n5.259576 6.144988 -8.679319\nCa Pd Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Pd\n0.000000 0.251209 0.251209 Au\n0.000000 0.748791 0.748791 Au\n",
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{
"id": "mp-770446",
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"structure_string": "Mg12 As8 O32\n1.0\n8.909106 0.000000 0.000000\n0.000000 6.623740 0.000000\n0.000000 0.562295 11.160340\nMg As O\n12 8 32\ndirect\n0.204041 0.909541 0.572473 Mg\n0.295959 0.909541 0.072473 Mg\n0.843809 0.758856 0.636564 Mg\n0.656191 0.758856 0.136564 Mg\n0.467239 0.618028 0.616684 Mg\n0.032761 0.618028 0.116684 Mg\n0.967239 0.381972 0.883316 Mg\n0.532761 0.381972 0.383316 Mg\n0.343809 0.241144 0.863436 Mg\n0.156191 0.241144 0.363436 Mg\n0.704041 0.090459 0.927527 Mg\n0.795959 0.090459 0.427527 Mg\n0.054740 0.894940 0.853256 As\n0.445260 0.894940 0.353256 As\n0.615316 0.590006 0.866055 As\n0.884684 0.590006 0.366055 As\n0.115316 0.409994 0.633945 As\n0.384684 0.409994 0.133945 As\n0.554740 0.105060 0.646744 As\n0.945260 0.105060 0.146744 As\n0.234407 0.957303 0.892782 O\n0.265593 0.957303 0.392782 O\n0.422348 0.922580 0.619270 O\n0.077652 0.922580 0.119270 O\n0.041477 0.867518 0.701160 O\n0.458523 0.867518 0.201160 O\n0.634564 0.793321 0.957031 O\n0.865436 0.793321 0.457031 O\n0.997643 0.673046 0.927305 O\n0.657390 0.669269 0.719887 O\n0.502357 0.673046 0.427305 O\n0.842610 0.669269 0.219887 O\n0.238936 0.599400 0.588727 O\n0.261064 0.599400 0.088727 O\n0.432421 0.522653 0.853832 O\n0.067579 0.522653 0.353832 O\n0.932421 0.477347 0.646168 O\n0.567579 0.477347 0.146168 O\n0.738936 0.400600 0.911273 O\n0.761064 0.400600 0.411273 O\n0.157390 0.330731 0.780113 O\n0.497643 0.326954 0.572695 O\n0.342610 0.330731 0.280113 O\n0.002357 0.326954 0.072695 O\n0.134564 0.206679 0.542969 O\n0.365436 0.206679 0.042969 O\n0.541477 0.132482 0.798840 O\n0.958523 0.132482 0.298840 O\n0.922348 0.077420 0.880730 O\n0.577652 0.077420 0.380730 O\n0.734407 0.042697 0.607218 O\n0.765593 0.042697 0.107218 O\n",
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{
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{
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{
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"structure_string": "Ti1 Cu2 Sn1\n1.0\n0.000000 3.139192 3.139192\n3.139192 0.000000 3.139192\n3.139192 3.139192 0.000000\nTi Cu Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 Sn\n",
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"elements": [
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],
"chemical_system": "Cu-Sn-Ti",
"density": 7.881766586625503,
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"volume": 61.87050095810274,
"volume_molar": 9.31482164153524,
"formula_full": "Ti1 Cu2 Sn1",
"formula_reduced": "TiCu2Sn",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:07.701000Z",
"spacegroup": 225
},
{
"id": "mp-7765",
"created_at": "2022-09-04T14:42:48.506291Z",
"structure_string": "Ba6 Si2 O10\n1.0\n-3.705459 3.705459 5.691319\n3.705459 -3.705459 5.691319\n3.705459 3.705459 -5.691319\nBa Si O\n6 2 10\ndirect\n0.816891 0.316891 0.133782 Ba\n0.316891 0.183109 0.500000 Ba\n0.683109 0.816891 0.500000 Ba\n0.183109 0.683109 0.866218 Ba\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n0.211029 0.711029 0.246948 O\n0.535919 0.035919 0.246948 O\n0.788971 0.288971 0.753052 O\n0.288971 0.535919 0.500000 O\n0.035919 0.788971 0.500000 O\n0.711029 0.464081 0.500000 O\n0.964081 0.211029 0.500000 O\n0.464081 0.964081 0.753052 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Ba-O-Si",
"density": 5.5255882958154166,
"density_atomic": 0.057585820692353046,
"volume": 312.5769466091895,
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"formula_full": "Ba6 Si2 O10",
"formula_reduced": "Ba3SiO5",
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"updated_at": "2021-11-28T01:35:53.227000Z",
"spacegroup": 140
},
{
"id": "mp-1346425",
"created_at": "2022-09-04T14:42:48.512735Z",
"structure_string": "Mn4 Zn2 S10\n1.0\n3.653868 0.000000 0.000000\n0.000000 6.225162 0.000000\n0.000000 0.000000 14.017801\nMn Zn S\n4 2 10\ndirect\n0.500000 0.052717 0.647439 Mn\n0.000000 0.947283 0.852561 Mn\n0.000000 0.947283 0.147439 Mn\n0.500000 0.052717 0.352561 Mn\n0.000000 0.451964 0.500000 Zn\n0.500000 0.548036 0.000000 Zn\n0.000000 0.096237 0.000000 S\n0.500000 0.903763 0.500000 S\n0.000000 0.846220 0.689384 S\n0.500000 0.153780 0.810616 S\n0.000000 0.846220 0.310616 S\n0.500000 0.153780 0.189384 S\n0.500000 0.406622 0.389118 S\n0.000000 0.593378 0.110882 S\n0.000000 0.593378 0.889118 S\n0.500000 0.406622 0.610882 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mn-S-Zn",
"density": 3.4956721970889575,
"density_atomic": 0.050180684445960695,
"volume": 318.847783298578,
"volume_molar": 12.000913950237587,
"formula_full": "Mn4 Zn2 S10",
"formula_reduced": "Mn2ZnS5",
"formula_anonymous": "AB2C5",
"energy": -90.80141541,
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"energy_uncorrected": -85.77141541,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:54.641000Z",
"spacegroup": 59
},
{
"id": "mp-1275750",
"created_at": "2022-09-04T14:42:48.513688Z",
"structure_string": "Mn4 Cu3 O12\n1.0\n-2.969535 5.133474 -2.095070\n2.970893 5.133726 2.093756\n5.945457 0.001057 -2.101535\nMn Cu O\n4 3 12\ndirect\n0.500006 0.499998 0.500005 Mn\n0.500000 0.999999 0.000004 Mn\n0.000001 0.500008 0.999999 Mn\n0.999996 0.000002 0.499993 Mn\n0.500004 0.999995 0.500001 Cu\n0.000000 0.500001 0.499999 Cu\n0.499997 0.499995 0.999998 Cu\n0.135839 0.686053 0.818104 O\n0.503880 0.316715 0.821150 O\n0.496123 0.683280 0.178854 O\n0.820466 0.496164 0.682602 O\n0.316792 0.179417 0.137905 O\n0.683203 0.820586 0.862096 O\n0.178142 0.135785 0.682277 O\n0.686137 0.178126 0.504154 O\n0.864155 0.313957 0.181884 O\n0.821853 0.864220 0.317719 O\n0.179537 0.503834 0.317400 O\n0.313869 0.821872 0.495849 O\n",
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],
"chemical_system": "Cu-Mn-O",
"density": 5.211487624564469,
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"volume": 191.93760849207067,
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"formula_full": "Mn4 Cu3 O12",
"formula_reduced": "Mn4(CuO4)3",
"formula_anonymous": "A3B4C12",
"energy": -135.160603,
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"updated_at": "2021-11-28T01:35:53.813000Z",
"spacegroup": 204
}
]
}