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{
"id": "mp-1039421",
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{
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{
"id": "mp-973217",
"created_at": "2022-09-04T14:42:41.945815Z",
"structure_string": "Sb4 S4 I4\n1.0\n4.132573 0.000000 0.000000\n0.000000 9.565520 0.000000\n0.000000 0.000000 10.854124\nSb S I\n4 4 4\ndirect\n0.250000 0.080449 0.870938 Sb\n0.250000 0.419551 0.370938 Sb\n0.750000 0.919551 0.129062 Sb\n0.750000 0.580449 0.629062 Sb\n0.250000 0.848405 0.978275 S\n0.250000 0.651595 0.478275 S\n0.750000 0.151595 0.021725 S\n0.750000 0.348405 0.521725 S\n0.250000 0.047466 0.315081 I\n0.250000 0.452534 0.815081 I\n0.750000 0.952534 0.684919 I\n0.750000 0.547466 0.184919 I\n",
"nsites": 12,
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"density": 4.34583464484643,
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"spacegroup": 62
},
{
"id": "mp-1173446",
"created_at": "2022-09-04T14:46:10.313380Z",
"structure_string": "Rb5 N1 O5\n1.0\n4.911094 -0.909738 0.000000\n-1.155869 4.383767 0.000000\n0.000000 0.000000 19.208161\nRb N O\n5 1 5\ndirect\n0.224791 0.194845 0.955761 Rb\n0.965893 0.938083 0.200000 Rb\n0.224791 0.194845 0.444239 Rb\n0.719096 0.788464 0.810604 Rb\n0.719096 0.788464 0.589396 Rb\n0.176474 0.892772 0.700000 N\n0.411224 0.212888 0.700000 O\n0.692879 0.229550 0.700000 O\n0.263766 0.679394 0.700000 O\n0.851495 0.487848 0.481310 O\n0.851495 0.487848 0.918690 O\n",
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"formula_full": "Rb5 N1 O5",
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{
"id": "mp-1184391",
"created_at": "2022-09-04T14:46:03.027900Z",
"structure_string": "Eu6 Cr2\n1.0\n3.745749 -6.487827 0.000000\n3.745749 6.487827 0.000000\n0.000000 0.000000 5.886222\nEu Cr\n6 2\ndirect\n0.172512 0.345024 0.250000 Eu\n0.654976 0.827488 0.250000 Eu\n0.172512 0.827488 0.250000 Eu\n0.827488 0.654976 0.750000 Eu\n0.345024 0.172512 0.750000 Eu\n0.827488 0.172512 0.750000 Eu\n0.333333 0.666667 0.750000 Cr\n0.666667 0.333333 0.250000 Cr\n",
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"updated_at": "2021-11-28T01:37:15.256000Z",
"spacegroup": 194
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{
"id": "mp-1209075",
"created_at": "2022-09-04T14:47:11.004536Z",
"structure_string": "Rb2 Yb2 Zn2 Te6\n1.0\n2.136514 -8.546137 0.000000\n2.136514 8.546137 0.000000\n0.000000 0.000000 11.751482\nRb Yb Zn Te\n2 2 2 6\ndirect\n0.254530 0.745470 0.250000 Rb\n0.745470 0.254530 0.750000 Rb\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.537703 0.462297 0.250000 Zn\n0.462297 0.537703 0.750000 Zn\n0.626905 0.373095 0.063779 Te\n0.373095 0.626905 0.936221 Te\n0.373095 0.626905 0.563779 Te\n0.626905 0.373095 0.436221 Te\n0.937859 0.062141 0.250000 Te\n0.062141 0.937859 0.750000 Te\n",
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"Te"
],
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"density": 5.4692311628130055,
"density_atomic": 0.027962951996743715,
"volume": 429.13924114297373,
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"formula_full": "Rb2 Yb2 Zn2 Te6",
"formula_reduced": "RbYbZnTe3",
"formula_anonymous": "ABCD3",
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"updated_at": "2021-11-28T01:37:55.589000Z",
"spacegroup": 63
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{
"id": "mp-1026352",
"created_at": "2022-09-04T14:39:42.436484Z",
"structure_string": "Te4 Mo1 W2 S2\n1.0\n1.712884 -2.966803 0.000000\n1.712884 2.966803 0.000000\n0.000000 0.000000 31.667502\nTe Mo W S\n4 1 2 2\ndirect\n0.666667 0.333333 0.709694 Te\n0.666667 0.333333 0.172287 Te\n0.666667 0.333333 0.827713 Te\n0.666667 0.333333 0.290306 Te\n0.666667 0.333333 0.000000 Mo\n0.333333 0.666667 0.768666 W\n0.333333 0.666667 0.231334 W\n0.333333 0.666667 0.047287 S\n0.333333 0.666667 0.952713 S\n",
"nsites": 9,
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"Mo",
"W",
"S"
],
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"density": 5.3561007951831225,
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"volume": 321.855151333434,
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"formula_full": "Te4 Mo1 W2 S2",
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"formula_anonymous": "AB2C2D4",
"energy": -62.74118043,
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"updated_at": "2021-11-28T01:34:27.782000Z",
"spacegroup": 187
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{
"id": "mp-1022712",
"created_at": "2022-09-04T14:42:08.380191Z",
"structure_string": "Cs1 Mg6 Zn1\n1.0\n2.976435 -9.196142 0.000000\n2.976435 9.196142 0.000000\n0.000000 0.000000 5.226205\nCs Mg Zn\n1 6 1\ndirect\n0.290914 0.709086 0.500000 Cs\n0.314562 0.182389 0.500000 Mg\n0.817611 0.685438 0.500000 Mg\n0.200981 0.286330 0.000000 Mg\n0.713670 0.799019 0.000000 Mg\n0.616970 0.383030 0.000000 Mg\n0.108972 0.891028 0.000000 Mg\n0.936323 0.063677 0.500000 Zn\n",
"nsites": 8,
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"elements": [
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],
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"formula_full": "Cs1 Mg6 Zn1",
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{
"id": "mp-1226391",
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"structure_string": "Cs10 Co2 Ag2 Cl16\n1.0\n0.000000 6.677626 12.045673\n6.669228 0.000000 12.045673\n6.669228 6.677626 0.000000\nCs Co Ag Cl\n10 2 2 16\ndirect\n0.249308 0.250692 0.250692 Cs\n0.749308 0.750692 0.750692 Cs\n0.059717 0.752708 0.255558 Cs\n0.744442 0.067984 0.940283 Cs\n0.247748 0.565779 0.752252 Cs\n0.566054 0.246640 0.433946 Cs\n0.932016 0.255558 0.752708 Cs\n0.247292 0.940283 0.067984 Cs\n0.753360 0.433946 0.246640 Cs\n0.434221 0.752252 0.565779 Cs\n0.249923 0.249974 0.750077 Co\n0.750026 0.750077 0.249974 Co\n0.469538 0.530462 0.032440 Ag\n0.967560 0.032440 0.530462 Ag\n0.169513 0.442785 0.558181 Cl\n0.441819 0.170479 0.830487 Cl\n0.942324 0.669939 0.057676 Cl\n0.669420 0.942626 0.330580 Cl\n0.829521 0.558181 0.442785 Cl\n0.557215 0.830487 0.170479 Cl\n0.057374 0.330580 0.942626 Cl\n0.330061 0.057676 0.669939 Cl\n0.361502 0.638498 0.341649 Cl\n0.658351 0.341649 0.638498 Cl\n0.146464 0.853536 0.853536 Cl\n0.854323 0.145677 0.145677 Cl\n0.394701 0.405533 0.102668 Cl\n0.897332 0.902902 0.605299 Cl\n0.594467 0.605299 0.902902 Cl\n0.097098 0.102668 0.405533 Cl\n",
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"formula_full": "Cs10 Co2 Ag2 Cl16",
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{
"id": "mp-1025587",
"created_at": "2022-09-04T14:47:26.478001Z",
"structure_string": "Te4 W3 S2\n1.0\n1.710746 -2.963100 0.000000\n1.710746 2.963100 0.000000\n0.000000 0.000000 31.749362\nTe W S\n4 3 2\ndirect\n0.000000 0.000000 0.405890 Te\n0.333333 0.666667 0.519380 Te\n0.333333 0.666667 0.637340 Te\n0.000000 0.000000 0.287946 Te\n0.000000 0.000000 0.115659 W\n0.000000 0.000000 0.578391 W\n0.333333 0.666667 0.346915 W\n0.333333 0.666667 0.068393 S\n0.333333 0.666667 0.162925 S\n",
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"elements": [
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"density": 5.809114442749192,
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"volume": 321.882110323861,
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"formula_full": "Te4 W3 S2",
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"energy": -64.66649208,
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"spacegroup": 156
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{
"id": "mp-582753",
"created_at": "2022-09-04T14:43:01.053732Z",
"structure_string": "Tl44 Te22\n1.0\n4.586437 8.131885 0.000000\n-4.586437 8.131885 0.000000\n0.000000 5.179549 31.645175\nTl Te\n44 22\ndirect\n0.403450 0.205746 0.311820 Tl\n0.205746 0.403450 0.811820 Tl\n0.482481 0.681061 0.413630 Tl\n0.008029 0.834175 0.428589 Tl\n0.717777 0.196892 0.809575 Tl\n0.526217 0.055958 0.435237 Tl\n0.561946 0.710257 0.001706 Tl\n0.169536 0.045702 0.759447 Tl\n0.045702 0.169536 0.259447 Tl\n0.794254 0.596550 0.188180 Tl\n0.517679 0.034527 0.122937 Tl\n0.991971 0.165825 0.571411 Tl\n0.944042 0.473783 0.064763 Tl\n0.196892 0.717777 0.309575 Tl\n0.734434 0.254861 0.144684 Tl\n0.834175 0.008029 0.928589 Tl\n0.392993 0.307838 0.697264 Tl\n0.307838 0.392993 0.197264 Tl\n0.482321 0.965473 0.877063 Tl\n0.265566 0.745139 0.855316 Tl\n0.954298 0.830464 0.740553 Tl\n0.055958 0.526217 0.935237 Tl\n0.607007 0.692162 0.302736 Tl\n0.438054 0.289743 0.998294 Tl\n0.106236 0.154778 0.462877 Tl\n0.517519 0.318939 0.586370 Tl\n0.282223 0.803108 0.190425 Tl\n0.845222 0.893764 0.037123 Tl\n0.165825 0.991971 0.071411 Tl\n0.254861 0.734434 0.644684 Tl\n0.692162 0.607007 0.802736 Tl\n0.473783 0.944042 0.564763 Tl\n0.745139 0.265566 0.355316 Tl\n0.154778 0.106236 0.962877 Tl\n0.965473 0.482321 0.377063 Tl\n0.681061 0.482481 0.913630 Tl\n0.318939 0.517519 0.086370 Tl\n0.803108 0.282223 0.690425 Tl\n0.289743 0.438054 0.498294 Tl\n0.710257 0.561946 0.501706 Tl\n0.596550 0.794254 0.688180 Tl\n0.893764 0.845222 0.537123 Tl\n0.830464 0.954298 0.240553 Tl\n0.034527 0.517679 0.622937 Tl\n0.773646 0.906914 0.351957 Te\n0.093086 0.226354 0.148043 Te\n0.981135 0.481581 0.726297 Te\n0.906914 0.773646 0.851957 Te\n0.226354 0.093086 0.648043 Te\n0.321171 0.453131 0.394750 Te\n0.396748 0.603252 0.750000 Te\n0.019078 0.185835 0.870855 Te\n0.219769 0.711594 0.984633 Te\n0.546869 0.678829 0.105250 Te\n0.711594 0.219769 0.484633 Te\n0.814165 0.980922 0.629145 Te\n0.603252 0.396748 0.250000 Te\n0.518419 0.018865 0.773703 Te\n0.453131 0.321171 0.894750 Te\n0.980922 0.814165 0.129145 Te\n0.780231 0.288406 0.015367 Te\n0.678829 0.546869 0.605250 Te\n0.185835 0.019078 0.370855 Te\n0.018865 0.518419 0.273703 Te\n0.288406 0.780231 0.515367 Te\n0.481581 0.981135 0.226297 Te\n",
"nsites": 66,
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"formation_energy_per_atom": null,
"energy_uncorrected": -192.92305282,
"band_gap": 0.6448,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0487556,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.152000Z",
"spacegroup": 15
},
{
"id": "mp-1227319",
"created_at": "2022-09-04T14:45:18.362898Z",
"structure_string": "Bi3 Sb1\n1.0\n8.059960 -2.278931 0.000000\n8.059960 2.278931 0.000000\n7.415599 0.000000 3.894276\nBi Sb\n3 1\ndirect\n0.116228 0.116228 0.116228 Bi\n0.886029 0.886029 0.886029 Bi\n0.381339 0.381339 0.381339 Bi\n0.616404 0.616404 0.616404 Sb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Bi",
"Sb"
],
"chemical_system": "Bi-Sb",
"density": 8.690341444944545,
"density_atomic": 0.027960131198936783,
"volume": 143.06084515626682,
"volume_molar": 21.538313669390078,
"formula_full": "Bi3 Sb1",
"formula_reduced": "Bi3Sb",
"formula_anonymous": "AB3",
"energy": -16.02783736,
"energy_per_atom": -4.00695934,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.83583736,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.552000Z",
"spacegroup": 160
}
]
}