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{
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"results": [
{
"id": "mp-774292",
"created_at": "2022-09-04T14:40:27.388983Z",
"structure_string": "Li8 Mn6 Sn6 Te4 O32\n1.0\n-3.140076 5.438001 -0.000936\n-9.421278 -5.438587 0.057077\n3.098402 5.412120 10.306762\nLi Mn Sn Te O\n8 6 6 4 32\ndirect\n0.550877 0.774571 0.898307 Li\n0.050866 0.274552 0.898317 Li\n0.506012 0.497752 0.987914 Li\n0.006007 0.997771 0.987919 Li\n0.752292 0.252590 0.495410 Li\n0.252279 0.752597 0.495414 Li\n0.296103 0.370133 0.407935 Li\n0.796098 0.870130 0.407940 Li\n0.894568 0.274050 0.210647 Mn\n0.893862 0.938728 0.712550 Mn\n0.393709 0.938759 0.712524 Mn\n0.394565 0.774049 0.210645 Mn\n0.393904 0.438711 0.712563 Mn\n0.893617 0.438712 0.712526 Mn\n0.142123 0.688221 0.715939 Sn\n0.642124 0.188183 0.715943 Sn\n0.140193 0.526170 0.215907 Sn\n0.640185 0.026204 0.215911 Sn\n0.643955 0.526152 0.215838 Sn\n0.143951 0.026188 0.215850 Sn\n0.756391 0.566733 0.487339 Te\n0.256419 0.066707 0.487304 Te\n0.007956 0.634548 0.984013 Te\n0.507916 0.134557 0.984010 Te\n0.838867 0.658124 0.322319 O\n0.338880 0.158141 0.322270 O\n0.945580 0.391744 0.108932 O\n0.445531 0.891844 0.108955 O\n0.842549 0.159511 0.315382 O\n0.342562 0.659493 0.315388 O\n0.597105 0.412936 0.806406 O\n0.097065 0.913022 0.806446 O\n0.444814 0.406029 0.109473 O\n0.944831 0.906120 0.109456 O\n0.711490 0.454055 0.576881 O\n0.211627 0.954047 0.576866 O\n0.192093 0.463495 0.615820 O\n0.692112 0.963476 0.615835 O\n0.070220 0.440062 0.859803 O\n0.570193 0.940047 0.859781 O\n0.967633 0.735045 0.610425 O\n0.467699 0.235010 0.610434 O\n0.421919 0.735163 0.610574 O\n0.921879 0.235148 0.610601 O\n0.047760 0.443913 0.352077 O\n0.547688 0.943915 0.352076 O\n0.600490 0.443784 0.351909 O\n0.100501 0.943860 0.351919 O\n0.320337 0.643998 0.823469 O\n0.820351 0.143966 0.823470 O\n0.856210 0.644002 0.823367 O\n0.356205 0.143980 0.823398 O\n0.710422 0.117049 0.088449 O\n0.210374 0.617051 0.088517 O\n0.200872 0.116536 0.088159 O\n0.700921 0.616506 0.088160 O\n",
"nsites": 56,
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"elements": [
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],
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"density": 4.985676860654395,
"density_atomic": 0.07931745464438456,
"volume": 706.0236646659039,
"volume_molar": 7.592453372337698,
"formula_full": "Li8 Mn6 Sn6 Te4 O32",
"formula_reduced": "Li4Mn3Sn3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -377.32441925,
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"band_gap": 0.2427000000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.972000Z",
"spacegroup": 8
},
{
"id": "mp-1220101",
"created_at": "2022-09-04T14:40:27.390445Z",
"structure_string": "Nd1 Ti1 Fe11 N1\n1.0\n0.000000 0.000000 4.903703\n-4.299655 4.268906 2.451851\n-4.299655 -4.268906 -2.451851\nNd Ti Fe N\n1 1 11 1\ndirect\n0.006293 0.993707 0.006293 Nd\n0.633845 0.366155 0.633845 Ti\n0.726326 0.773674 0.226326 Fe\n0.276334 0.223666 0.776334 Fe\n0.497234 0.779676 0.774144 Fe\n0.497234 0.225856 0.220324 Fe\n0.499994 0.997268 0.498592 Fe\n0.001330 0.997268 0.498592 Fe\n0.499994 0.501408 0.002732 Fe\n0.001330 0.501408 0.002732 Fe\n0.359323 0.640677 0.359323 Fe\n0.999881 0.360910 0.360673 Fe\n0.999881 0.639327 0.639090 Fe\n0.501000 0.999000 0.001000 N\n",
"nsites": 14,
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"elements": [
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"Fe",
"N"
],
"chemical_system": "Fe-N-Nd-Ti",
"density": 7.5679117239426095,
"density_atomic": 0.07777207384937931,
"volume": 180.01320148815515,
"volume_molar": 7.7433202715707985,
"formula_full": "Nd1 Ti1 Fe11 N1",
"formula_reduced": "NdTiFe11N",
"formula_anonymous": "ABCD11",
"energy": -116.40277424,
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"updated_at": "2021-11-28T01:34:47.981000Z",
"spacegroup": 44
},
{
"id": "mp-1208970",
"created_at": "2022-09-04T14:40:27.409834Z",
"structure_string": "Sm3 P6 Pd20\n1.0\n0.000000 6.172774 6.172774\n6.172774 0.000000 6.172774\n6.172774 6.172774 0.000000\nSm P Pd\n3 6 20\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Sm\n0.738146 0.261854 0.261854 P\n0.261854 0.738146 0.738146 P\n0.261854 0.738146 0.261854 P\n0.738146 0.261854 0.738146 P\n0.261854 0.261854 0.738146 P\n0.738146 0.738146 0.261854 P\n0.385685 0.385685 0.385685 Pd\n0.614315 0.614315 0.614315 Pd\n0.385685 0.385685 0.842944 Pd\n0.385685 0.842944 0.385685 Pd\n0.614315 0.614315 0.157056 Pd\n0.614315 0.157056 0.614315 Pd\n0.842944 0.385685 0.385685 Pd\n0.157056 0.614315 0.614315 Pd\n0.346788 0.000000 0.000000 Pd\n0.653212 0.000000 0.000000 Pd\n0.000000 0.346788 0.653212 Pd\n0.000000 0.653212 0.346788 Pd\n0.000000 0.346788 0.000000 Pd\n0.653212 0.000000 0.346788 Pd\n0.000000 0.653212 0.000000 Pd\n0.346788 0.000000 0.653212 Pd\n0.000000 0.000000 0.346788 Pd\n0.000000 0.000000 0.653212 Pd\n0.653212 0.346788 0.000000 Pd\n0.346788 0.653212 0.000000 Pd\n",
"nsites": 29,
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"elements": [
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"P",
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],
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"density": 9.761662095997956,
"density_atomic": 0.06164911864051334,
"volume": 470.4041296860059,
"volume_molar": 9.768413389842838,
"formula_full": "Sm3 P6 Pd20",
"formula_reduced": "Sm3(P3Pd10)2",
"formula_anonymous": "A3B6C20",
"energy": -170.92693795,
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"updated_at": "2021-11-28T01:34:46.898000Z",
"spacegroup": 225
},
{
"id": "mp-1046656",
"created_at": "2022-09-04T14:40:27.419204Z",
"structure_string": "Zn2 Co2 Si2 O10\n1.0\n5.369574 0.000000 0.000000\n-0.909993 5.372870 0.000000\n-2.035588 -2.327043 6.112077\nZn Co Si O\n2 2 2 10\ndirect\n0.272172 0.641934 0.738047 Zn\n0.727828 0.358066 0.261953 Zn\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.664663 0.359290 0.751074 Si\n0.335337 0.640710 0.248926 Si\n0.761776 0.231294 0.940720 O\n0.830692 0.309340 0.583596 O\n0.238224 0.768706 0.059280 O\n0.169308 0.690660 0.416404 O\n0.656828 0.731603 0.378520 O\n0.314336 0.311555 0.140713 O\n0.343172 0.268397 0.621480 O\n0.685664 0.688445 0.859287 O\n0.913149 0.070756 0.244566 O\n0.086851 0.929244 0.755434 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Co-O-Si-Zn",
"density": 4.377502284694807,
"density_atomic": 0.09073712221419104,
"volume": 176.333562378482,
"volume_molar": 6.636909583471618,
"formula_full": "Zn2 Co2 Si2 O10",
"formula_reduced": "ZnCoSiO5",
"formula_anonymous": "ABCD5",
"energy": -108.32172753,
"energy_per_atom": -6.770107970625,
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"updated_at": "2021-11-28T01:35:04.294000Z",
"spacegroup": 2
},
{
"id": "mp-1246879",
"created_at": "2022-09-04T14:40:27.731743Z",
"structure_string": "Sc4 Mo4 N12\n1.0\n9.251115 -0.526088 -0.517044\n-2.585316 5.083874 -0.380062\n-1.499780 -2.655577 7.201507\nSc Mo N\n4 4 12\ndirect\n0.678168 0.605046 0.327181 Sc\n0.321832 0.394954 0.672819 Sc\n0.765920 0.788909 0.892615 Sc\n0.234080 0.211091 0.107385 Sc\n0.980315 0.731367 0.680975 Mo\n0.019685 0.268633 0.319025 Mo\n0.596886 0.986765 0.178953 Mo\n0.403114 0.013235 0.821047 Mo\n0.810797 0.813400 0.633377 N\n0.189203 0.186600 0.366623 N\n0.812780 0.374015 0.382684 N\n0.187220 0.625985 0.617316 N\n0.972523 0.700447 0.898504 N\n0.027477 0.299553 0.101496 N\n0.548651 0.859706 0.887105 N\n0.451349 0.140294 0.112895 N\n0.787883 0.864986 0.189355 N\n0.212117 0.135014 0.810645 N\n0.521222 0.298406 0.746825 N\n0.478778 0.701594 0.253175 N\n",
"nsites": 20,
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"elements": [
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"Mo",
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],
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"density": 3.896915427096869,
"density_atomic": 0.06414904027074136,
"volume": 311.7739550831921,
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"formula_full": "Sc4 Mo4 N12",
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"energy": -187.51723547,
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"updated_at": "2021-11-28T01:34:58.233000Z",
"spacegroup": 2
},
{
"id": "mp-754944",
"created_at": "2022-09-04T14:40:27.734212Z",
"structure_string": "Ta2 Fe2 O8\n1.0\n1.943945 6.350070 0.000000\n-1.943945 6.350070 0.000000\n0.000000 2.031757 6.420589\nTa Fe O\n2 2 8\ndirect\n0.895905 0.895905 0.223321 Ta\n0.104095 0.104095 0.776679 Ta\n0.803250 0.803250 0.807077 Fe\n0.196750 0.196750 0.192923 Fe\n0.945516 0.945516 0.868931 O\n0.864041 0.864041 0.508181 O\n0.634108 0.634108 0.797331 O\n0.744356 0.744356 0.147605 O\n0.255644 0.255644 0.852395 O\n0.365892 0.365892 0.202669 O\n0.135959 0.135959 0.491819 O\n0.054484 0.054484 0.131069 O\n",
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"spacegroup": 12
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{
"id": "mp-675499",
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"structure_string": "Ti5 Fe7 O18\n1.0\n5.153607 0.000000 0.000000\n-0.007262 5.554883 0.000000\n-2.568151 -1.565434 11.405521\nTi Fe O\n5 7 18\ndirect\n0.380034 0.670439 0.762925 Ti\n0.946354 0.654681 0.902497 Ti\n0.121379 0.834706 0.240296 Ti\n0.608535 0.333101 0.232558 Ti\n0.296459 0.986933 0.572264 Ti\n0.713955 0.018291 0.435343 Fe\n0.782120 0.494421 0.567476 Fe\n0.459416 0.164327 0.904636 Fe\n0.887898 0.167112 0.764120 Fe\n0.053329 0.339081 0.095090 Fe\n0.542712 0.836135 0.093775 Fe\n0.208351 0.503350 0.430668 Fe\n0.904987 0.076022 0.172201 O\n0.824869 0.343785 0.384768 O\n0.699494 0.526039 0.739231 O\n0.546911 0.759587 0.497609 O\n0.495764 0.012963 0.723396 O\n0.390368 0.194990 0.075680 O\n0.971843 0.136711 0.592405 O\n0.832795 0.323359 0.939167 O\n0.221171 0.437866 0.828622 O\n0.787609 0.569608 0.175600 O\n0.155741 0.688639 0.062104 O\n0.035947 0.857411 0.387325 O\n0.638830 0.806202 0.926645 O\n0.459036 0.984084 0.273122 O\n0.442576 0.231731 0.506482 O\n0.303234 0.491896 0.260793 O\n0.167872 0.655770 0.611183 O\n0.120410 0.900758 0.842019 O\n",
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{
"id": "mp-1213976",
"created_at": "2022-09-04T14:40:27.814822Z",
"structure_string": "Ca2 Ga2 H10\n1.0\n4.394856 0.000000 0.000000\n0.000000 6.658708 0.000000\n0.000000 1.504824 6.603233\nCa Ga H\n2 2 10\ndirect\n0.999799 0.829594 0.667980 Ca\n0.499799 0.170406 0.332020 Ca\n0.242232 0.714352 0.202142 Ga\n0.742232 0.285648 0.797858 Ga\n0.077423 0.679861 0.001014 H\n0.577423 0.320139 0.998986 H\n0.499292 0.879948 0.582617 H\n0.999292 0.120052 0.417383 H\n0.449328 0.518150 0.289118 H\n0.949328 0.481850 0.710882 H\n0.447927 0.916775 0.143945 H\n0.947927 0.083225 0.856055 H\n0.985799 0.737273 0.361057 H\n0.485799 0.262727 0.638943 H\n",
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],
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"volume": 193.23742523496875,
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"formula_full": "Ca2 Ga2 H10",
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{
"id": "mp-862630",
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"structure_string": "Re2 Ru6\n1.0\n2.744111 -4.752940 0.000000\n2.744111 4.752940 0.000000\n0.000000 0.000000 4.341396\nRe Ru\n2 6\ndirect\n0.333333 0.666667 0.750000 Re\n0.666667 0.333333 0.250000 Re\n0.167563 0.335126 0.250000 Ru\n0.664874 0.832437 0.250000 Ru\n0.167563 0.832437 0.250000 Ru\n0.832437 0.664874 0.750000 Ru\n0.335126 0.167563 0.750000 Ru\n0.832437 0.167563 0.750000 Ru\n",
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{
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0.504321 Tl\n0.575979 0.827457 0.343311 Tl\n0.747714 0.108753 0.495679 Tl\n0.243337 0.420187 0.164388 Tl\n0.575979 0.827457 0.156689 Tl\n0.229334 0.395385 0.840503 Tl\n0.256663 0.920187 0.835612 Tl\n0.082372 0.143153 0.338774 Tl\n0.729334 0.104615 0.659497 Tl\n0.243337 0.420187 0.335612 Tl\n0.075568 0.619727 0.943070 Tl\n0.424021 0.172543 0.843311 Tl\n0.917628 0.856847 0.661226 Tl\n0.090508 0.139081 0.974348 Tl\n0.770666 0.604615 0.340503 Tl\n0.075979 0.672543 0.343311 Tl\n0.417629 0.643153 0.661226 Tl\n0.924021 0.327457 0.656689 Tl\n0.924021 0.327457 0.843311 Tl\n0.417629 0.643153 0.838774 Tl\n0.912068 0.869150 0.250000 Tl\n0.770666 0.604615 0.159497 Tl\n0.090508 0.139081 0.525652 Tl\n0.409492 0.639081 0.474348 Tl\n0.917628 0.856847 0.838774 Tl\n0.424021 0.172543 0.656689 Tl\n0.252286 0.891247 0.995679 Tl\n0.424432 0.119727 0.056930 Tl\n0.587932 0.369150 0.750000 Tl\n0.923447 0.370196 0.250000 Tl\n0.075568 0.619727 0.556930 Tl\n0.743337 0.079813 0.164388 Tl\n0.582372 0.356847 0.338774 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Cl\n0.440573 0.457238 0.250000 Cl\n0.015672 0.521764 0.673453 Cl\n0.869470 0.265607 0.172589 Cl\n0.903214 0.858027 0.350715 Cl\n0.402935 0.811313 0.250000 Cl\n0.596786 0.358027 0.649285 Cl\n0.087351 0.909054 0.937487 Cl\n0.813520 0.985421 0.565210 Cl\n0.835297 0.235164 0.546592 Cl\n0.984328 0.478236 0.326547 Cl\n0.417613 0.873324 0.054005 Cl\n0.686480 0.485421 0.065210 Cl\n0.657208 0.221917 0.071739 Cl\n0.842792 0.721917 0.571739 Cl\n0.186480 0.014579 0.434790 Cl\n0.243093 0.049375 0.250000 Cl\n0.515672 0.978236 0.673453 Cl\n0.082387 0.373324 0.554005 Cl\n0.342792 0.778083 0.571739 Cl\n0.097065 0.311313 0.750000 Cl\n0.940573 0.042762 0.250000 Cl\n0.664703 0.735164 0.453408 Cl\n0.096786 0.141973 0.649285 Cl\n0.984328 0.478236 0.173453 Cl\n0.610634 0.667902 0.250000 Cl\n0.417613 0.873324 0.445995 Cl\n0.335297 0.264836 0.546592 Cl\n0.834597 0.479378 0.555974 Cl\n0.912649 0.090946 0.437487 Cl\n0.335297 0.264836 0.953408 Cl\n0.313520 0.514579 0.934790 Cl\n0.110634 0.832098 0.250000 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Cl\n0.889366 0.167902 0.750000 Cl\n0.665403 0.979378 0.055974 Cl\n0.096786 0.141973 0.850715 Cl\n0.059427 0.957238 0.750000 Cl\n",
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"elements": [
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],
"chemical_system": "Cl-Tl",
"density": 5.444581148164382,
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"volume": 5027.449699305695,
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"formula_full": "Tl64 Cl96",
"formula_reduced": "Tl2Cl3",
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"updated_at": "2021-11-28T01:35:00.747000Z",
"spacegroup": 62
},
{
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"created_at": "2022-09-04T14:40:28.140599Z",
"structure_string": "Pd1 Ru1\n1.0\n1.375591 -2.382593 0.000000\n1.375591 2.382593 0.000000\n0.000000 0.000000 4.462455\nPd Ru\n1 1\ndirect\n0.000000 0.000000 0.500000 Pd\n0.666667 0.333333 0.000000 Ru\n",
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"volume": 29.251155902993403,
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"formula_full": "Pd1 Ru1",
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"updated_at": "2021-11-28T01:35:05.169000Z",
"spacegroup": 187
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{
"id": "mp-1185015",
"created_at": "2022-09-04T14:40:28.395677Z",
"structure_string": "K1 Np1 O3\n1.0\n4.297764 0.000000 0.000000\n0.000000 4.297764 0.000000\n0.000000 0.000000 4.297764\nK Np O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Np\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"volume": 79.38303356489907,
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"updated_at": "2021-11-28T01:34:59.874000Z",
"spacegroup": 221
}
]
}