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{
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"results": [
{
"id": "mp-1190203",
"created_at": "2022-09-04T14:40:41.006162Z",
"structure_string": "Lu2 Cu1 Te2 S2 O14\n1.0\n5.359811 0.000000 0.000000\n-0.968218 8.107488 0.000000\n-2.297369 -3.758942 6.946631\nLu Cu Te S O\n2 1 2 2 14\ndirect\n0.170719 0.233528 0.529513 Lu\n0.829281 0.766472 0.470487 Lu\n0.500000 0.500000 0.000000 Cu\n0.127007 0.764521 0.145138 Te\n0.872993 0.235479 0.854862 Te\n0.587210 0.273488 0.271381 S\n0.412790 0.726512 0.728619 S\n0.383900 0.181755 0.322291 O\n0.616100 0.818245 0.677709 O\n0.298660 0.525201 0.582973 O\n0.701340 0.474799 0.417027 O\n0.812410 0.181629 0.280144 O\n0.187590 0.818371 0.719856 O\n0.458447 0.249725 0.077165 O\n0.541553 0.750275 0.922835 O\n0.886084 0.574231 0.153125 O\n0.113916 0.425769 0.846875 O\n0.446981 0.694914 0.230925 O\n0.553019 0.305086 0.769075 O\n0.125816 0.924691 0.392434 O\n0.874184 0.075309 0.607566 O\n",
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{
"id": "mp-1235672",
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"structure_string": "Ba1 Li1 V2 Ni3 H2 O10\n1.0\n-0.040170 -6.028034 -0.003536\n4.709212 -2.983936 -2.213226\n4.811295 -2.979475 5.511333\nBa Li V Ni H O\n1 1 2 3 2 10\ndirect\n0.096479 0.469801 0.492279 Ba\n0.523839 0.793990 0.641625 Li\n0.587274 0.106587 0.745056 V\n0.429780 0.910217 0.244471 V\n0.007470 0.020699 0.991269 Ni\n0.002622 0.505447 0.004159 Ni\n0.518494 0.500761 0.993928 Ni\n0.195672 0.765120 0.729404 H\n0.735939 0.223452 0.282347 H\n0.229171 0.246007 0.832565 O\n0.740443 0.261011 0.799277 O\n0.772294 0.779739 0.178310 O\n0.298137 0.778727 0.161554 O\n0.729824 0.734023 0.822550 O\n0.296656 0.262594 0.173615 O\n0.330932 0.804112 0.489228 O\n0.590266 0.133657 0.510251 O\n0.211401 0.733685 0.858473 O\n0.797056 0.282873 0.141306 O\n",
"nsites": 19,
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"elements": [
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"density": 4.378636485703541,
"density_atomic": 0.08575339139023358,
"volume": 221.56558116212187,
"volume_molar": 7.02262693331317,
"formula_full": "Ba1 Li1 V2 Ni3 H2 O10",
"formula_reduced": "BaLiV2Ni3(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -130.69771939,
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"updated_at": "2021-11-28T01:35:03.379000Z",
"spacegroup": 1
},
{
"id": "mp-1304778",
"created_at": "2022-09-04T14:40:41.040379Z",
"structure_string": "Na2 Fe4 Si8 O24\n1.0\n-1.660631 0.000021 5.093050\n0.000063 8.806458 0.000057\n-8.086120 -0.000093 -5.015225\nNa Fe Si O\n2 4 8 24\ndirect\n0.749987 0.704340 0.000008 Na\n0.249987 0.203458 0.499992 Na\n0.250005 0.905610 0.999994 Fe\n0.749995 0.400877 0.500009 Fe\n0.249963 0.599452 0.500027 Fe\n0.750026 0.105172 0.999998 Fe\n0.946201 0.413837 0.207973 Si\n0.442063 0.908861 0.702260 Si\n0.553799 0.413839 0.792025 Si\n0.057930 0.908861 0.297738 Si\n0.435899 0.590100 0.207925 Si\n0.939968 0.085569 0.705921 Si\n0.064124 0.590085 0.792078 Si\n0.560033 0.085564 0.294081 Si\n0.032094 0.425519 0.387797 O\n0.521802 0.917699 0.881796 O\n0.467888 0.425520 0.612206 O\n0.978205 0.917708 0.118198 O\n0.507651 0.576400 0.388004 O\n0.017446 0.072429 0.884503 O\n0.992346 0.576397 0.612005 O\n0.482565 0.072414 0.115494 O\n0.928777 0.242227 0.148573 O\n0.431193 0.734601 0.643265 O\n0.571224 0.242212 0.851415 O\n0.068845 0.734600 0.356744 O\n0.668134 0.501097 0.154135 O\n0.166630 0.997539 0.645544 O\n0.831856 0.501094 0.845857 O\n0.333362 0.997547 0.354455 O\n0.438422 0.757750 0.138895 O\n0.933521 0.255875 0.639397 O\n0.061584 0.757755 0.861099 O\n0.566470 0.255871 0.360597 O\n0.157009 0.509110 0.142941 O\n0.660295 0.003836 0.643364 O\n0.342997 0.509097 0.857056 O\n0.839700 0.003838 0.356632 O\n",
"nsites": 38,
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],
"chemical_system": "Fe-Na-O-Si",
"density": 3.34388319695594,
"density_atomic": 0.08715186181725063,
"volume": 436.0205187547511,
"volume_molar": 6.909939311024554,
"formula_full": "Na2 Fe4 Si8 O24",
"formula_reduced": "NaFe2(SiO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -298.3245551,
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"updated_at": "2021-11-28T01:35:07.378000Z",
"spacegroup": 3
},
{
"id": "mp-30494",
"created_at": "2022-09-04T14:40:41.060213Z",
"structure_string": "Sc2 Cd6\n1.0\n3.199589 -5.541850 0.000000\n3.199589 5.541850 0.000000\n0.000000 0.000000 4.911422\nSc Cd\n2 6\ndirect\n0.333333 0.666667 0.250000 Sc\n0.666667 0.333333 0.750000 Sc\n0.833034 0.666068 0.250000 Cd\n0.166966 0.833034 0.750000 Cd\n0.666068 0.833034 0.750000 Cd\n0.333932 0.166966 0.250000 Cd\n0.833034 0.166966 0.250000 Cd\n0.166966 0.333932 0.750000 Cd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sc",
"Cd"
],
"chemical_system": "Cd-Sc",
"density": 7.287372471950394,
"density_atomic": 0.04593077552370262,
"volume": 174.17515617326322,
"volume_molar": 13.111341342129675,
"formula_full": "Sc2 Cd6",
"formula_reduced": "ScCd3",
"formula_anonymous": "AB3",
"energy": -19.91749514,
"energy_per_atom": -2.4896868925,
"energy_above_hull": null,
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"energy_uncorrected": -19.91749514,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:05.172000Z",
"spacegroup": 194
},
{
"id": "mp-4649",
"created_at": "2022-09-04T14:40:41.211180Z",
"structure_string": "Pd2 Se4 O10\n1.0\n2.949181 6.343208 0.000000\n-2.949181 6.343208 0.000000\n0.000000 2.178484 7.165400\nPd Se O\n2 4 10\ndirect\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.522086 0.746220 0.684637 Se\n0.253780 0.477914 0.815363 Se\n0.746220 0.522086 0.184637 Se\n0.477914 0.253780 0.315363 Se\n0.907666 0.342469 0.372727 O\n0.657531 0.092334 0.127273 O\n0.092334 0.657531 0.627273 O\n0.342469 0.907666 0.872727 O\n0.469143 0.530857 0.250000 O\n0.530857 0.469143 0.750000 O\n0.344987 0.904592 0.502553 O\n0.095408 0.655013 0.997447 O\n0.655013 0.095408 0.497447 O\n0.904592 0.344987 0.002553 O\n",
"nsites": 16,
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"elements": [
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"Se",
"O"
],
"chemical_system": "O-Pd-Se",
"density": 4.265618090629221,
"density_atomic": 0.05968142274353064,
"volume": 268.09012360105595,
"volume_molar": 10.09047787932098,
"formula_full": "Pd2 Se4 O10",
"formula_reduced": "PdSe2O5",
"formula_anonymous": "AB2C5",
"energy": -91.17352383,
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"updated_at": "2021-11-28T01:35:04.849000Z",
"spacegroup": 15
},
{
"id": "mp-1191338",
"created_at": "2022-09-04T14:40:40.920427Z",
"structure_string": "Tl4 Hg4 As4 S12\n1.0\n-5.836457 5.836457 5.313163\n5.836457 -5.836457 5.313163\n5.836457 5.836457 -5.313163\nTl Hg As S\n4 4 4 12\ndirect\n0.342412 0.342412 0.000000 Tl\n0.657588 0.657588 0.000000 Tl\n0.750000 0.250000 0.500000 Tl\n0.250000 0.750000 0.500000 Tl\n0.000000 0.276695 0.276695 Hg\n0.000000 0.723305 0.723305 Hg\n0.723305 0.000000 0.723305 Hg\n0.276695 0.000000 0.276695 Hg\n0.018822 0.018822 0.496321 As\n0.522501 0.522501 0.503679 As\n0.981178 0.477499 0.000000 As\n0.477499 0.981178 0.000000 As\n0.084698 0.286793 0.553065 S\n0.733729 0.531633 0.446935 S\n0.915302 0.468367 0.202096 S\n0.266271 0.713207 0.797904 S\n0.713207 0.266271 0.797904 S\n0.468367 0.915302 0.202096 S\n0.286793 0.084698 0.553065 S\n0.531633 0.733729 0.446935 S\n0.026409 0.026409 0.740052 S\n0.286357 0.286357 0.259948 S\n0.973591 0.713643 0.000000 S\n0.713643 0.973591 0.000000 S\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.03315122112945923,
"volume": 723.955232486831,
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"formula_full": "Tl4 Hg4 As4 S12",
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"energy": -87.97614021,
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"spacegroup": 121
},
{
"id": "mp-1073035",
"created_at": "2022-09-04T14:40:40.926009Z",
"structure_string": "Mg4 Si6\n1.0\n4.331390 0.000000 0.000000\n-1.122653 5.384289 0.000000\n-0.212206 -1.607064 8.135445\nMg Si\n4 6\ndirect\n0.199998 0.339000 0.580264 Mg\n0.800002 0.661000 0.419736 Mg\n0.847326 0.774190 0.800636 Mg\n0.152674 0.225810 0.199364 Mg\n0.989554 0.344608 0.879416 Si\n0.548851 0.872638 0.116770 Si\n0.451149 0.127362 0.883230 Si\n0.010446 0.655392 0.120584 Si\n0.370133 0.869566 0.600407 Si\n0.629867 0.130434 0.399593 Si\n",
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"volume": 189.73041879817245,
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"formula_full": "Mg4 Si6",
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{
"id": "mp-1210410",
"created_at": "2022-09-04T14:40:40.928382Z",
"structure_string": "Na6 Zn4 W6 O24\n1.0\n7.056483 6.091324 0.000000\n-7.056483 6.091324 0.000000\n0.000000 3.027281 6.740190\nNa Zn W O\n6 4 6 24\ndirect\n0.234779 0.765221 0.250000 Na\n0.765221 0.234779 0.750000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.523887 0.476113 0.250000 Na\n0.476113 0.523887 0.750000 Na\n0.557819 0.864332 0.369786 Zn\n0.442181 0.135668 0.630214 Zn\n0.135668 0.442181 0.130214 Zn\n0.864332 0.557819 0.869786 Zn\n0.776223 0.223777 0.250000 W\n0.223777 0.776223 0.750000 W\n0.381347 0.168058 0.121077 W\n0.618653 0.831942 0.878923 W\n0.831942 0.618653 0.378923 W\n0.168058 0.381347 0.621077 W\n0.463255 0.116705 0.322003 O\n0.536745 0.883295 0.677997 O\n0.883295 0.536745 0.177997 O\n0.116705 0.463255 0.822003 O\n0.504241 0.840076 0.116349 O\n0.495759 0.159924 0.883651 O\n0.159924 0.495759 0.383651 O\n0.840076 0.504241 0.616349 O\n0.200385 0.036956 0.195808 O\n0.799615 0.963044 0.804192 O\n0.963044 0.799615 0.304192 O\n0.036956 0.200385 0.695808 O\n0.751865 0.022713 0.232501 O\n0.248135 0.977287 0.767499 O\n0.977287 0.248135 0.267499 O\n0.022713 0.751865 0.732501 O\n0.656753 0.259309 0.479723 O\n0.343247 0.740691 0.520277 O\n0.740691 0.343247 0.020277 O\n0.259309 0.656753 0.979723 O\n0.638650 0.653002 0.412811 O\n0.361350 0.346998 0.587189 O\n0.346998 0.361350 0.087189 O\n0.653002 0.638650 0.912811 O\n",
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"volume": 579.4315446002885,
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"formula_full": "Na6 Zn4 W6 O24",
"formula_reduced": "Na3Zn2(WO4)3",
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"spacegroup": 15
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{
"id": "mp-640564",
"created_at": "2022-09-04T14:40:40.936209Z",
"structure_string": "Ag2 Sb2 C12 N8 O4 F12\n1.0\n5.171390 5.983753 0.000000\n-5.171390 5.983753 0.000000\n0.000000 0.048039 10.688679\nAg Sb C N O F\n2 2 12 8 4 12\ndirect\n0.303065 0.696935 0.750000 Ag\n0.696935 0.303065 0.250000 Ag\n0.702373 0.297627 0.750000 Sb\n0.297627 0.702373 0.250000 Sb\n0.226014 0.052632 0.941680 C\n0.184437 0.215889 0.007955 C\n0.792527 0.635067 0.069530 C\n0.815563 0.784111 0.992045 C\n0.215889 0.184437 0.507955 C\n0.052632 0.226014 0.441680 C\n0.364933 0.207473 0.430470 C\n0.784111 0.815563 0.492045 C\n0.635067 0.792527 0.569530 C\n0.947368 0.773986 0.558320 C\n0.207473 0.364933 0.930470 C\n0.773986 0.947368 0.058320 C\n0.256430 0.923797 0.888689 N\n0.772233 0.520518 0.133189 N\n0.520518 0.772233 0.633189 N\n0.076203 0.743570 0.611311 N\n0.923797 0.256430 0.388689 N\n0.743570 0.076203 0.111311 N\n0.227767 0.479482 0.866811 N\n0.479482 0.227767 0.366811 N\n0.225972 0.135687 0.616032 O\n0.135687 0.225972 0.116032 O\n0.774028 0.864313 0.383968 O\n0.864313 0.774028 0.883968 O\n0.895266 0.228425 0.857477 F\n0.104734 0.771575 0.142523 F\n0.630919 0.491359 0.855300 F\n0.228425 0.895266 0.357477 F\n0.491359 0.630919 0.355300 F\n0.508641 0.369081 0.644700 F\n0.838018 0.431508 0.652177 F\n0.161982 0.568492 0.347823 F\n0.369081 0.508641 0.144700 F\n0.568492 0.161982 0.847823 F\n0.771575 0.104734 0.642523 F\n0.431508 0.838018 0.152177 F\n",
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{
"id": "mp-1096958",
"created_at": "2022-09-04T14:40:40.948685Z",
"structure_string": "Dy2 Mn4 O8\n1.0\n3.113559 5.688409 0.000000\n-3.113559 5.688409 0.000000\n0.000000 3.427376 5.264329\nDy Mn O\n2 4 8\ndirect\n0.125453 0.125453 0.611983 Dy\n0.874547 0.874547 0.388017 Dy\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.733057 0.733057 0.796156 O\n0.751141 0.751141 0.220395 O\n0.730027 0.287246 0.265363 O\n0.287246 0.730027 0.265363 O\n0.266943 0.266943 0.203844 O\n0.248859 0.248859 0.779605 O\n0.269973 0.712754 0.734637 O\n0.712754 0.269973 0.734637 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Dy-Mn-O",
"density": 5.990735966897669,
"density_atomic": 0.07507703317338509,
"volume": 186.47513637982993,
"volume_molar": 8.021282282282376,
"formula_full": "Dy2 Mn4 O8",
"formula_reduced": "DyMn2O4",
"formula_anonymous": "AB2C4",
"energy": -122.22378798,
"energy_per_atom": -8.73027057,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.05578798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.911000Z",
"spacegroup": 12
},
{
"id": "mp-973606",
"created_at": "2022-09-04T14:40:40.960108Z",
"structure_string": "Nd2 Ir1 Au1\n1.0\n0.000000 3.630747 3.630747\n3.630747 0.000000 3.630747\n3.630747 3.630747 0.000000\nNd Ir Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ir",
"Au"
],
"chemical_system": "Au-Ir-Nd",
"density": 11.755682348363099,
"density_atomic": 0.041787080919703845,
"volume": 95.72336502006968,
"volume_molar": 14.411489454292996,
"formula_full": "Nd2 Ir1 Au1",
"formula_reduced": "Nd2IrAu",
"formula_anonymous": "ABC2",
"energy": -24.36130663,
"energy_per_atom": -6.0903266575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.36130663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.338000Z",
"spacegroup": 225
},
{
"id": "mp-975204",
"created_at": "2022-09-04T14:40:40.967739Z",
"structure_string": "Rb2\n1.0\n2.505664 -4.451718 0.000000\n2.505664 4.451718 0.000000\n0.000000 0.000000 8.184475\nRb\n2\ndirect\n0.839840 0.160160 0.250000 Rb\n0.160160 0.839840 0.750000 Rb\n",
"nsites": 2,
"nelements": 1,
"elements": [
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],
"chemical_system": "Rb",
"density": 1.554570124248827,
"density_atomic": 0.01095364583240984,
"volume": 182.58760878340294,
"volume_molar": 54.97841405627324,
"formula_full": "Rb2",
"formula_reduced": "Rb",
"formula_anonymous": "A",
"energy": -1.93738593,
"energy_per_atom": -0.968692965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.93738593,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0221897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.617000Z",
"spacegroup": 63
}
]
}