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{
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"results": [
{
"id": "mp-1188957",
"created_at": "2022-09-04T14:43:53.620005Z",
"structure_string": "Te12 Ir2 Br6\n1.0\n5.592063 -7.778729 0.000000\n5.592063 7.778729 0.000000\n-5.228386 0.000000 8.027688\nTe Ir Br\n12 2 6\ndirect\n0.932086 0.171408 0.183516 Te\n0.183516 0.932086 0.171408 Te\n0.171408 0.183516 0.932086 Te\n0.683516 0.671408 0.432086 Te\n0.432086 0.683516 0.671408 Te\n0.671408 0.432086 0.683516 Te\n0.067914 0.828592 0.816484 Te\n0.816484 0.067914 0.828592 Te\n0.828592 0.816484 0.067914 Te\n0.316484 0.328592 0.567914 Te\n0.567914 0.316484 0.328592 Te\n0.328592 0.567914 0.316484 Te\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n0.988573 0.511427 0.250000 Br\n0.250000 0.988573 0.511427 Br\n0.511427 0.250000 0.988573 Br\n0.750000 0.011427 0.488573 Br\n0.488573 0.750000 0.011427 Br\n0.011427 0.488573 0.750000 Br\n",
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"density": 5.6946095834274155,
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"volume": 698.395090568996,
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"formula_full": "Te12 Ir2 Br6",
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"spacegroup": 167
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{
"id": "mp-17154",
"created_at": "2022-09-04T14:43:02.416910Z",
"structure_string": "Rb12 Sb4 S16\n1.0\n9.737190 0.000000 0.000000\n0.000000 10.136712 0.000000\n0.000000 0.000000 11.321259\nRb Sb S\n12 4 16\ndirect\n0.363545 0.571345 0.750000 Rb\n0.935434 0.705206 0.043842 Rb\n0.064566 0.294794 0.543842 Rb\n0.564566 0.205206 0.956158 Rb\n0.564566 0.205206 0.543842 Rb\n0.064566 0.294794 0.956158 Rb\n0.935434 0.705206 0.456158 Rb\n0.435434 0.794794 0.043842 Rb\n0.636455 0.428655 0.250000 Rb\n0.863545 0.928655 0.750000 Rb\n0.136455 0.071345 0.250000 Rb\n0.435434 0.794794 0.456158 Rb\n0.279457 0.015737 0.750000 Sb\n0.779457 0.484263 0.750000 Sb\n0.220543 0.515737 0.250000 Sb\n0.720543 0.984263 0.250000 Sb\n0.844296 0.036596 0.423005 S\n0.344296 0.463404 0.076995 S\n0.655704 0.536596 0.576995 S\n0.155704 0.963404 0.923005 S\n0.155704 0.963404 0.576995 S\n0.655704 0.536596 0.923005 S\n0.344296 0.463404 0.423005 S\n0.844296 0.036596 0.076995 S\n0.493654 0.904467 0.750000 S\n0.993654 0.595533 0.750000 S\n0.006346 0.404467 0.250000 S\n0.506346 0.095533 0.250000 S\n0.318122 0.246489 0.750000 S\n0.681878 0.753511 0.250000 S\n0.181878 0.746489 0.250000 S\n0.818122 0.253511 0.750000 S\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.0102140286041177,
"density_atomic": 0.02863680091282558,
"volume": 1117.4432541334652,
"volume_molar": 21.02937677407556,
"formula_full": "Rb12 Sb4 S16",
"formula_reduced": "Rb3SbS4",
"formula_anonymous": "AB3C4",
"energy": -130.91541322,
"energy_per_atom": -4.091106663125,
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"updated_at": "2021-11-28T01:35:59.709000Z",
"spacegroup": 62
},
{
"id": "mp-1030577",
"created_at": "2022-09-04T14:47:23.996089Z",
"structure_string": "Te6 Mo3 W1 Se2\n1.0\n1.748525 -3.028534 0.000000\n1.748525 3.028534 0.000000\n0.000000 0.000000 39.568788\nTe Mo W Se\n6 3 1 2\ndirect\n0.333333 0.666667 0.328058 Te\n0.333333 0.666667 0.704063 Te\n0.666667 0.333333 0.423369 Te\n0.666667 0.333333 0.515929 Te\n0.333333 0.666667 0.235475 Te\n0.333333 0.666667 0.611021 Te\n0.333333 0.666667 0.093931 Mo\n0.333333 0.666667 0.469690 Mo\n0.666667 0.333333 0.281787 Mo\n0.666667 0.333333 0.657571 W\n0.666667 0.333333 0.053054 Se\n0.666667 0.333333 0.134800 Se\n",
"nsites": 12,
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"elements": [
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"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.528308828267542,
"density_atomic": 0.02863480319965845,
"volume": 419.0704548003715,
"volume_molar": 21.030843893042125,
"formula_full": "Te6 Mo3 W1 Se2",
"formula_reduced": "Te6Mo3WSe2",
"formula_anonymous": "AB2C3D6",
"energy": -78.47954782,
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"updated_at": "2021-11-28T01:38:11.752000Z",
"spacegroup": 156
},
{
"id": "mp-1214827",
"created_at": "2022-09-04T14:42:55.396846Z",
"structure_string": "Ba28 Sn12 Te12 Se40\n1.0\n9.513341 0.000000 0.000000\n0.000000 13.168974 0.000000\n0.000000 0.000000 25.645830\nBa Sn Te Se\n28 12 12 40\ndirect\n0.383854 0.307394 0.532434 Ba\n0.616146 0.692606 0.467566 Ba\n0.883854 0.192606 0.467566 Ba\n0.616146 0.692606 0.032434 Ba\n0.116146 0.807394 0.532434 Ba\n0.383854 0.307394 0.967566 Ba\n0.116146 0.807394 0.967566 Ba\n0.883854 0.192606 0.032434 Ba\n0.413869 0.020630 0.658929 Ba\n0.586131 0.979370 0.341071 Ba\n0.913869 0.479370 0.341071 Ba\n0.586131 0.979370 0.158929 Ba\n0.086131 0.520630 0.658929 Ba\n0.413869 0.020630 0.841071 Ba\n0.086131 0.520630 0.841071 Ba\n0.913869 0.479370 0.158929 Ba\n0.102096 0.138451 0.250000 Ba\n0.897904 0.861549 0.750000 Ba\n0.602096 0.361549 0.750000 Ba\n0.397904 0.638451 0.250000 Ba\n0.409824 0.341419 0.152611 Ba\n0.590176 0.658581 0.847389 Ba\n0.909824 0.158581 0.847389 Ba\n0.590176 0.658581 0.652611 Ba\n0.090176 0.841419 0.152611 Ba\n0.409824 0.341419 0.347389 Ba\n0.090176 0.841419 0.347389 Ba\n0.909824 0.158581 0.652611 Ba\n0.696082 0.260282 0.250000 Sn\n0.303918 0.739718 0.750000 Sn\n0.196082 0.239718 0.750000 Sn\n0.803918 0.760282 0.250000 Sn\n0.300675 0.045981 0.054236 Sn\n0.699325 0.954019 0.945764 Sn\n0.800675 0.454019 0.945764 Sn\n0.699325 0.954019 0.554236 Sn\n0.199325 0.545981 0.054236 Sn\n0.300675 0.045981 0.445764 Sn\n0.199325 0.545981 0.445764 Sn\n0.800675 0.454019 0.554236 Sn\n0.180149 0.077758 0.543548 Te\n0.819851 0.922242 0.456452 Te\n0.680149 0.422242 0.456452 Te\n0.819851 0.922242 0.043548 Te\n0.319851 0.577758 0.543548 Te\n0.180149 0.077758 0.956452 Te\n0.319851 0.577758 0.956452 Te\n0.680149 0.422242 0.043548 Te\n0.173593 0.399593 0.250000 Te\n0.826407 0.600407 0.750000 Te\n0.673593 0.100407 0.750000 Te\n0.326407 0.899593 0.250000 Te\n0.331267 0.280055 0.668040 Se\n0.668733 0.719945 0.331960 Se\n0.831267 0.219945 0.331960 Se\n0.668733 0.719945 0.168039 Se\n0.168733 0.780055 0.668040 Se\n0.331267 0.280055 0.831960 Se\n0.168733 0.780055 0.831960 Se\n0.831267 0.219945 0.168039 Se\n0.112498 0.092172 0.121553 Se\n0.887502 0.907828 0.878447 Se\n0.612498 0.407828 0.878447 Se\n0.887502 0.907828 0.621553 Se\n0.387502 0.592172 0.121553 Se\n0.112498 0.092172 0.378447 Se\n0.387502 0.592172 0.378447 Se\n0.612498 0.407828 0.621553 Se\n0.647153 0.453108 0.250000 Se\n0.352847 0.546892 0.750000 Se\n0.147153 0.046892 0.750000 Se\n0.852847 0.953108 0.250000 Se\n0.468468 0.155175 0.250000 Se\n0.531532 0.844825 0.750000 Se\n0.968468 0.344825 0.750000 Se\n0.031532 0.655175 0.250000 Se\n0.511913 0.161703 0.070980 Se\n0.488087 0.838297 0.929020 Se\n0.011913 0.338297 0.929020 Se\n0.488087 0.838297 0.570980 Se\n0.988087 0.661703 0.070980 Se\n0.511913 0.161703 0.429020 Se\n0.988087 0.661703 0.429020 Se\n0.011913 0.338297 0.570980 Se\n0.145676 0.358203 0.072836 Se\n0.854324 0.641797 0.927164 Se\n0.645676 0.141797 0.927164 Se\n0.854324 0.641797 0.572836 Se\n0.354324 0.858203 0.072836 Se\n0.145676 0.358203 0.427164 Se\n0.354324 0.858203 0.427164 Se\n0.645676 0.141797 0.572836 Se\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Ba",
"Sn",
"Te",
"Se"
],
"chemical_system": "Ba-Se-Sn-Te",
"density": 5.147248102242686,
"density_atomic": 0.028634266587586846,
"volume": 3212.933696715761,
"volume_molar": 21.03123801540159,
"formula_full": "Ba28 Sn12 Te12 Se40",
"formula_reduced": "Ba7Sn3Te3Se10",
"formula_anonymous": "A3B3C7D10",
"energy": -428.43704827,
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"updated_at": "2021-11-28T01:36:07.169000Z",
"spacegroup": 62
},
{
"id": "mp-1186721",
"created_at": "2022-09-04T14:47:29.550178Z",
"structure_string": "Pr6 Lu2\n1.0\n3.671982 -6.360059 0.000000\n3.671982 6.360059 0.000000\n0.000000 0.000000 5.981635\nPr Lu\n6 2\ndirect\n0.168670 0.337341 0.250000 Pr\n0.662659 0.831330 0.250000 Pr\n0.168670 0.831330 0.250000 Pr\n0.831330 0.662659 0.750000 Pr\n0.337341 0.168670 0.750000 Pr\n0.831330 0.168670 0.750000 Pr\n0.333333 0.666667 0.750000 Lu\n0.666667 0.333333 0.250000 Lu\n",
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"elements": [
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],
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"density": 7.104662530920018,
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"volume": 279.39047276906433,
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"formula_full": "Pr6 Lu2",
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"energy": -37.51647632,
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"updated_at": "2021-11-28T01:38:04.696000Z",
"spacegroup": 194
},
{
"id": "mp-1018949",
"created_at": "2022-09-04T14:40:08.248995Z",
"structure_string": "Rb2 Mn2 Bi2\n1.0\n4.871004 0.000000 0.000000\n0.000000 4.871004 0.000000\n0.000000 0.000000 8.832410\nRb Mn Bi\n2 2 2\ndirect\n0.000000 0.500000 0.342823 Rb\n0.500000 0.000000 0.657177 Rb\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.818763 Bi\n0.500000 0.000000 0.181237 Bi\n",
"nsites": 6,
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"formula_full": "Rb2 Mn2 Bi2",
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"updated_at": "2021-11-28T01:34:51.380000Z",
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{
"id": "mp-541979",
"created_at": "2022-09-04T14:42:05.139206Z",
"structure_string": "Bi18 Rh4 I6\n1.0\n13.897374 0.000000 0.000000\n0.000000 8.149730 0.000000\n0.000000 3.315477 8.635090\nBi Rh I\n18 4 6\ndirect\n0.750000 0.836689 0.843984 Bi\n0.250000 0.163311 0.156016 Bi\n0.750000 0.904822 0.173261 Bi\n0.250000 0.095178 0.826739 Bi\n0.750000 0.284087 0.886273 Bi\n0.250000 0.715913 0.113727 Bi\n0.865011 0.180510 0.626514 Bi\n0.365011 0.819490 0.373486 Bi\n0.134989 0.819490 0.373486 Bi\n0.634989 0.180510 0.626514 Bi\n0.962202 0.138404 0.186015 Bi\n0.462202 0.861596 0.813985 Bi\n0.037798 0.861596 0.813985 Bi\n0.537798 0.138404 0.186015 Bi\n0.032710 0.304685 0.852624 Bi\n0.532710 0.695315 0.147376 Bi\n0.967290 0.695315 0.147376 Bi\n0.467290 0.304685 0.852624 Bi\n0.899583 0.022818 0.945112 Rh\n0.399583 0.977182 0.054888 Rh\n0.100417 0.977182 0.054888 Rh\n0.600417 0.022818 0.945112 Rh\n0.750000 0.413199 0.213191 I\n0.250000 0.586801 0.786809 I\n0.901473 0.676107 0.573663 I\n0.401473 0.323893 0.426337 I\n0.098527 0.323893 0.426337 I\n0.598527 0.676107 0.573663 I\n",
"nsites": 28,
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],
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"volume": 978.0089619470104,
"volume_molar": 21.034670119237077,
"formula_full": "Bi18 Rh4 I6",
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"energy": -117.26092539,
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"spacegroup": 11
},
{
"id": "mp-768674",
"created_at": "2022-09-04T14:45:21.796676Z",
"structure_string": "Cs8 Zr6 Se28\n1.0\n4.560831 11.608091 0.000000\n-4.560831 11.608091 0.000000\n0.000000 5.727320 13.854898\nCs Zr Se\n8 6 28\ndirect\n0.974803 0.621211 0.610155 Cs\n0.621211 0.974803 0.110155 Cs\n0.810024 0.316471 0.848849 Cs\n0.316471 0.810024 0.348849 Cs\n0.683529 0.189976 0.651151 Cs\n0.189976 0.683529 0.151151 Cs\n0.378789 0.025197 0.889845 Cs\n0.025197 0.378789 0.389845 Cs\n0.411336 0.923688 0.584313 Zr\n0.923688 0.411336 0.084313 Zr\n0.239691 0.760309 0.750000 Zr\n0.760308 0.239692 0.250000 Zr\n0.076312 0.588664 0.915687 Zr\n0.588664 0.076312 0.415687 Zr\n0.939250 0.898508 0.868115 Se\n0.811783 0.839848 0.836403 Se\n0.898508 0.939250 0.368116 Se\n0.562490 0.997440 0.601092 Se\n0.839848 0.811783 0.336403 Se\n0.997440 0.562490 0.101092 Se\n0.684683 0.605467 0.609493 Se\n0.451358 0.748127 0.778785 Se\n0.203181 0.870802 0.895985 Se\n0.463647 0.664855 0.581649 Se\n0.605467 0.684683 0.109493 Se\n0.748127 0.451358 0.278785 Se\n0.335145 0.536353 0.918351 Se\n0.870802 0.203181 0.395986 Se\n0.129198 0.796819 0.604015 Se\n0.664855 0.463647 0.081649 Se\n0.251873 0.548642 0.721214 Se\n0.394533 0.315317 0.890507 Se\n0.536353 0.335145 0.418351 Se\n0.796819 0.129198 0.104014 Se\n0.548642 0.251873 0.221215 Se\n0.315317 0.394533 0.390507 Se\n0.002560 0.437510 0.898908 Se\n0.160152 0.188217 0.663597 Se\n0.437510 0.002560 0.398908 Se\n0.101492 0.060750 0.631884 Se\n0.188217 0.160152 0.163597 Se\n0.060750 0.101492 0.131884 Se\n",
"nsites": 42,
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"volume": 1467.0270186907162,
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"formula_full": "Cs8 Zr6 Se28",
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},
{
"id": "mp-1106156",
"created_at": "2022-09-04T14:42:48.391956Z",
"structure_string": "Cs4 Hg6 Se8\n1.0\n-3.346467 6.211916 7.561200\n3.346467 -6.211916 7.561200\n3.346467 6.211916 -7.561200\nCs Hg Se\n4 6 8\ndirect\n0.619817 0.232430 0.852247 Cs\n0.380183 0.767570 0.147753 Cs\n0.119817 0.267570 0.387387 Cs\n0.880183 0.732430 0.612613 Cs\n0.750000 0.750000 0.000000 Hg\n0.250000 0.250000 0.000000 Hg\n0.083354 0.750000 0.333354 Hg\n0.416646 0.750000 0.666646 Hg\n0.916646 0.250000 0.666646 Hg\n0.583354 0.250000 0.333354 Hg\n0.990753 0.638404 0.913501 Se\n0.724903 0.077252 0.086499 Se\n0.775097 0.861596 0.352349 Se\n0.509247 0.422748 0.647651 Se\n0.009247 0.361596 0.086499 Se\n0.275097 0.922748 0.913501 Se\n0.224903 0.138404 0.647651 Se\n0.490753 0.577252 0.352349 Se\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Hg",
"Se"
],
"chemical_system": "Cs-Hg-Se",
"density": 6.251086252754691,
"density_atomic": 0.028629229962228997,
"volume": 628.728052544469,
"volume_molar": 21.034937956574826,
"formula_full": "Cs4 Hg6 Se8",
"formula_reduced": "Cs2Hg3Se4",
"formula_anonymous": "A2B3C4",
"energy": -47.95531801,
"energy_per_atom": -2.6641843338888886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.17931801,
"band_gap": 1.1953999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0061178,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.662000Z",
"spacegroup": 72
},
{
"id": "mp-1183475",
"created_at": "2022-09-04T14:46:53.644216Z",
"structure_string": "Ca2 Br2\n1.0\n2.042074 -3.536976 0.000000\n2.042074 3.536976 0.000000\n0.000000 0.000000 9.672126\nCa Br\n2 2\ndirect\n0.666667 0.333333 0.840512 Ca\n0.333333 0.666667 0.340512 Ca\n0.666667 0.333333 0.534488 Br\n0.333333 0.666667 0.034488 Br\n",
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"elements": [
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"Br"
],
"chemical_system": "Br-Ca",
"density": 2.851935243701138,
"density_atomic": 0.028628886802867737,
"volume": 139.71901972798057,
"volume_molar": 21.035190091277897,
"formula_full": "Ca2 Br2",
"formula_reduced": "CaBr",
"formula_anonymous": "AB",
"energy": -13.32480778,
"energy_per_atom": -3.331201945,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -12.25680778,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.6688987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.436000Z",
"spacegroup": 186
},
{
"id": "mp-1026348",
"created_at": "2022-09-04T14:41:48.917147Z",
"structure_string": "Te2 W3 Se4\n1.0\n1.698053 -2.941115 0.000000\n1.698053 2.941115 0.000000\n0.000000 0.000000 31.474379\nTe W Se\n2 3 4\ndirect\n0.333333 0.666667 0.518478 Te\n0.333333 0.666667 0.638154 Te\n0.000000 0.000000 0.115652 W\n0.000000 0.000000 0.578313 W\n0.333333 0.666667 0.346960 W\n0.000000 0.000000 0.399555 Se\n0.333333 0.666667 0.063092 Se\n0.333333 0.666667 0.168238 Se\n0.000000 0.000000 0.294400 Se\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Te",
"W",
"Se"
],
"chemical_system": "Se-Te-W",
"density": 5.929365842725891,
"density_atomic": 0.028628071694425213,
"volume": 314.37674517744705,
"volume_molar": 21.03578901254708,
"formula_full": "Te2 W3 Se4",
"formula_reduced": "Te2W3Se4",
"formula_anonymous": "A2B3C4",
"energy": -65.21774652,
"energy_per_atom": -7.246416280000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.48574652,
"band_gap": 0.6915,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004809,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.025000Z",
"spacegroup": 156
},
{
"id": "mp-1079533",
"created_at": "2022-09-04T14:48:11.632490Z",
"structure_string": "Cr1 Cd3 Te4\n1.0\n6.537841 0.000000 0.000000\n0.000000 6.537841 0.000000\n0.000000 0.000000 6.537841\nCr Cd Te\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.000000 0.500000 0.500000 Cd\n0.759818 0.759818 0.240182 Te\n0.759818 0.240182 0.759818 Te\n0.240182 0.759818 0.759818 Te\n0.240182 0.240182 0.240182 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Cd",
"Te"
],
"chemical_system": "Cd-Cr-Te",
"density": 5.345760890504391,
"density_atomic": 0.028627730750857727,
"volume": 279.44932379106956,
"volume_molar": 21.036039539457974,
"formula_full": "Cr1 Cd3 Te4",
"formula_reduced": "CrCd3Te4",
"formula_anonymous": "AB3C4",
"energy": -27.42550315,
"energy_per_atom": -3.42818789375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -25.73750315,
"band_gap": 0.0,
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"total_magnetization": 2.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.518000Z",
"spacegroup": 215
}
]
}