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{
"id": "mp-753474",
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"structure_string": "Fe1 Co3 O8\n1.0\n5.030201 -2.891905 0.000000\n5.030201 2.891905 0.000000\n3.367621 0.000000 4.724951\nFe Co O\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.280894 0.761237 0.761237 O\n0.761237 0.761237 0.280894 O\n0.761237 0.280894 0.761237 O\n0.266327 0.266327 0.266327 O\n0.733673 0.733673 0.733673 O\n0.238763 0.719106 0.238763 O\n0.238763 0.238763 0.719106 O\n0.719106 0.238763 0.238763 O\n",
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{
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"structure_string": "Sm2 Co17\n1.0\n4.184042 2.415658 4.068727\n-4.184042 2.415658 4.068727\n0.000000 -4.831316 4.068727\nSm Co\n2 17\ndirect\n0.655992 0.655992 0.655992 Sm\n0.344008 0.344008 0.344008 Sm\n0.903918 0.903918 0.903918 Co\n0.096082 0.096082 0.096082 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.286254 0.713746 0.000000 Co\n0.713746 0.000000 0.286254 Co\n0.000000 0.286254 0.713746 Co\n0.286254 0.000000 0.713746 Co\n0.000000 0.713746 0.286254 Co\n0.713746 0.286254 0.000000 Co\n0.850379 0.343971 0.343971 Co\n0.343971 0.343971 0.850379 Co\n0.343971 0.850379 0.343971 Co\n0.149621 0.656029 0.656029 Co\n0.656029 0.656029 0.149621 Co\n0.656029 0.149621 0.656029 Co\n",
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},
{
"id": "mp-1096069",
"created_at": "2022-09-04T14:40:31.812405Z",
"structure_string": "Ba2 Na1 In1\n1.0\n-7.195333 7.255329 10.248390\n7.195333 -7.255329 10.248390\n7.195333 7.255329 -10.248390\nBa Na In\n2 1 1\ndirect\n0.000000 0.268231 0.268231 Ba\n0.000000 0.731769 0.731769 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 In\n",
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"spacegroup": 71
},
{
"id": "mp-1026729",
"created_at": "2022-09-04T14:40:30.423615Z",
"structure_string": "La1 Mg14 Bi1\n1.0\n6.611075 0.046698 0.000000\n-3.265095 5.655311 0.000000\n0.000000 0.000000 10.532394\nLa Mg Bi\n1 14 1\ndirect\n0.167365 0.333682 0.125000 La\n0.165892 0.332945 0.625000 Mg\n0.165117 0.832558 0.625000 Mg\n0.666172 0.328864 0.125000 Mg\n0.666792 0.334016 0.625000 Mg\n0.666172 0.837307 0.125000 Mg\n0.666792 0.832776 0.625000 Mg\n0.338203 0.168337 0.385445 Mg\n0.338203 0.168337 0.864555 Mg\n0.338203 0.669867 0.385445 Mg\n0.338203 0.669867 0.864555 Mg\n0.828085 0.164043 0.382087 Mg\n0.828085 0.164043 0.867913 Mg\n0.828335 0.664168 0.375932 Mg\n0.828335 0.664168 0.874068 Mg\n0.170044 0.835022 0.125000 Bi\n",
"nsites": 16,
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"elements": [
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"volume": 395.38774094106657,
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"spacegroup": 38
},
{
"id": "mp-1314006",
"created_at": "2022-09-04T14:40:15.717329Z",
"structure_string": "Li2 V2 Ga2 O8\n1.0\n5.944927 0.005933 0.003827\n-0.000410 -3.497053 4.789915\n2.967135 -5.157706 -0.095447\nLi V Ga O\n2 2 2 8\ndirect\n0.383409 0.130501 0.739092 Li\n0.616589 0.869503 0.260901 Li\n0.000008 0.500003 0.999993 V\n0.499992 0.499997 0.000007 V\n0.999999 0.000002 0.500000 Ga\n0.999999 0.499998 0.499999 Ga\n0.745734 0.727100 0.545518 O\n0.794952 0.263367 0.473092 O\n0.205049 0.736633 0.526907 O\n0.254264 0.272899 0.454484 O\n0.237597 0.714168 0.014502 O\n0.237879 0.271042 0.014729 O\n0.762124 0.728958 0.985273 O\n0.762406 0.285829 0.985501 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Ga-Li-O-V",
"density": 4.27130510422941,
"density_atomic": 0.09397384699321441,
"volume": 148.97761928391523,
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"formula_full": "Li2 V2 Ga2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 12
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{
"id": "mp-1216927",
"created_at": "2022-09-04T14:40:54.099940Z",
"structure_string": "Ti3 Cr3 Si12\n1.0\n12.822953 0.000000 0.000000\n0.000000 4.596337 0.000000\n0.000000 2.277103 4.013246\nTi Cr Si\n3 3 12\ndirect\n0.249108 0.000000 0.500000 Ti\n0.585229 0.500000 0.500000 Ti\n0.082380 0.500000 0.500000 Ti\n0.915066 0.500000 0.000000 Cr\n0.419023 0.500000 0.000000 Cr\n0.749589 0.000000 0.500000 Cr\n0.913743 0.841152 0.330474 Si\n0.417651 0.835049 0.329412 Si\n0.752054 0.328344 0.842150 Si\n0.252766 0.321166 0.842699 Si\n0.583909 0.840803 0.837787 Si\n0.079679 0.835098 0.843419 Si\n0.913743 0.158848 0.669526 Si\n0.417651 0.164951 0.670588 Si\n0.752054 0.671656 0.157850 Si\n0.252766 0.678834 0.157301 Si\n0.583909 0.159197 0.162213 Si\n0.079679 0.164902 0.156581 Si\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cr-Si-Ti",
"density": 4.469207039343925,
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"volume": 236.53515416472257,
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"formula_full": "Ti3 Cr3 Si12",
"formula_reduced": "TiCrSi4",
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"spacegroup": 3
},
{
"id": "mp-1187299",
"created_at": "2022-09-04T14:40:57.788114Z",
"structure_string": "Tb6 In2\n1.0\n3.473192 -6.015745 0.000000\n3.473192 6.015745 0.000000\n0.000000 0.000000 5.527019\nTb In\n6 2\ndirect\n0.827365 0.172635 0.750000 Tb\n0.345271 0.172635 0.750000 Tb\n0.827365 0.654729 0.750000 Tb\n0.172635 0.827365 0.250000 Tb\n0.654729 0.827365 0.250000 Tb\n0.172635 0.345271 0.250000 Tb\n0.666667 0.333333 0.250000 In\n0.333333 0.666667 0.750000 In\n",
"nsites": 8,
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"elements": [
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"density": 8.506751112152527,
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"volume": 230.96127267429566,
"volume_molar": 17.38601617691688,
"formula_full": "Tb6 In2",
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"energy": -35.34427159,
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"spacegroup": 194
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{
"id": "mp-859789",
"created_at": "2022-09-04T14:40:26.083593Z",
"structure_string": "Li4 Si10 Ni4 O26\n1.0\n7.537014 0.000000 0.000000\n-2.397446 -7.270875 0.000000\n-3.638311 0.048758 -9.077319\nLi Si Ni O\n4 10 4 26\ndirect\n0.211060 0.928677 0.150618 Li\n0.155127 0.600117 0.259568 Li\n0.844873 0.399883 0.740432 Li\n0.788940 0.071323 0.849382 Li\n0.164877 0.783485 0.742951 Si\n0.208270 0.307251 0.952479 Si\n0.311155 0.546253 0.594256 Si\n0.250476 0.242940 0.268612 Si\n0.620431 0.291995 0.948129 Si\n0.379569 0.708005 0.051871 Si\n0.749524 0.757060 0.731388 Si\n0.688845 0.453747 0.405744 Si\n0.791730 0.692749 0.047521 Si\n0.835123 0.216515 0.257049 Si\n0.038387 0.855514 0.401926 Ni\n0.412885 0.168865 0.594789 Ni\n0.587115 0.831135 0.405211 Ni\n0.961613 0.144486 0.598074 Ni\n0.014047 0.224289 0.810689 O\n0.166040 0.953451 0.625449 O\n0.311999 0.849345 0.913393 O\n0.220815 0.611071 0.703791 O\n0.060884 0.315531 0.250976 O\n0.409002 0.321035 0.924812 O\n0.218072 0.323406 0.571180 O\n0.288049 0.685234 0.455006 O\n0.554805 0.577996 0.685390 O\n0.383377 0.785015 0.199979 O\n0.209588 0.505563 0.003383 O\n0.274657 0.071696 0.380805 O\n0.209130 0.172740 0.100749 O\n0.790870 0.827260 0.899251 O\n0.725343 0.928304 0.619195 O\n0.790412 0.494437 0.996617 O\n0.616623 0.214985 0.800021 O\n0.445195 0.422004 0.314610 O\n0.711951 0.314766 0.544994 O\n0.781928 0.676594 0.428820 O\n0.590998 0.678965 0.075188 O\n0.939116 0.684469 0.749024 O\n0.779185 0.388929 0.296209 O\n0.688001 0.150655 0.086607 O\n0.833960 0.046549 0.374551 O\n0.985953 0.775711 0.189311 O\n",
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"formula_full": "Li4 Si10 Ni4 O26",
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{
"id": "mp-753733",
"created_at": "2022-09-04T14:40:24.689322Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n4.889858 0.000000 0.000000\n0.000000 5.626952 0.000000\n0.000000 0.000000 8.563318\nLi Mn O F\n8 4 8 4\ndirect\n0.701943 0.127504 0.422893 Li\n0.701943 0.127504 0.077107 Li\n0.201943 0.372496 0.577107 Li\n0.201943 0.372496 0.922893 Li\n0.798057 0.627504 0.077107 Li\n0.798057 0.627504 0.422893 Li\n0.298057 0.872496 0.577107 Li\n0.298057 0.872496 0.922893 Li\n0.745839 0.126385 0.750000 Mn\n0.245839 0.373615 0.250000 Mn\n0.754161 0.626385 0.750000 Mn\n0.254161 0.873615 0.250000 Mn\n0.277124 0.124329 0.096192 O\n0.277124 0.124329 0.403808 O\n0.777124 0.375671 0.903808 O\n0.777124 0.375671 0.596192 O\n0.222876 0.624329 0.096192 O\n0.222876 0.624329 0.403808 O\n0.722876 0.875671 0.596192 O\n0.722876 0.875671 0.903808 O\n0.262616 0.134112 0.750000 F\n0.762616 0.365888 0.250000 F\n0.237384 0.634112 0.750000 F\n0.737384 0.865888 0.250000 F\n",
"nsites": 24,
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"elements": [
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"chemical_system": "F-Li-Mn-O",
"density": 3.3776675380001744,
"density_atomic": 0.10185907121183096,
"volume": 235.61966268167183,
"volume_molar": 5.912228227053112,
"formula_full": "Li8 Mn4 O8 F4",
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{
"id": "mp-707342",
"created_at": "2022-09-04T14:40:19.167914Z",
"structure_string": "Zn2 H36 Ru4 Br14 N12\n1.0\n10.495229 0.000000 0.000000\n0.000000 9.250109 0.000000\n0.000000 1.105379 10.344231\nZn H Ru Br N\n2 36 4 14 12\ndirect\n0.250000 0.262554 0.506813 Zn\n0.750000 0.737446 0.493187 Zn\n0.869875 0.580597 0.144046 H\n0.369875 0.419403 0.855954 H\n0.130125 0.419403 0.855954 H\n0.630125 0.580597 0.144046 H\n0.980078 0.452843 0.141580 H\n0.480078 0.547157 0.858420 H\n0.019922 0.547157 0.858420 H\n0.519922 0.452843 0.141580 H\n0.894000 0.464271 0.273440 H\n0.394000 0.535729 0.726560 H\n0.106000 0.535729 0.726560 H\n0.606000 0.464271 0.273440 H\n0.829975 0.196281 0.340621 H\n0.329975 0.803719 0.659379 H\n0.170025 0.803719 0.659379 H\n0.670025 0.196281 0.340621 H\n0.750000 0.084196 0.258738 H\n0.250000 0.915804 0.741262 H\n0.750000 0.931830 0.778207 H\n0.250000 0.068170 0.221793 H\n0.828902 0.920366 0.915830 H\n0.328902 0.079634 0.084170 H\n0.171098 0.079634 0.084170 H\n0.671098 0.920366 0.915830 H\n0.910541 0.096560 0.695194 H\n0.410541 0.903440 0.304806 H\n0.089459 0.903440 0.304806 H\n0.589459 0.096560 0.695194 H\n0.972451 0.246913 0.736051 H\n0.472451 0.753087 0.263949 H\n0.027549 0.753087 0.263949 H\n0.527549 0.246913 0.736051 H\n0.853620 0.256365 0.633478 H\n0.353620 0.743635 0.366522 H\n0.146380 0.743635 0.366522 H\n0.646380 0.256365 0.633478 H\n0.750000 0.332652 0.108864 Ru\n0.250000 0.667348 0.891136 Ru\n0.750000 0.194287 0.867295 Ru\n0.250000 0.805713 0.132705 Ru\n0.750000 0.473242 0.882110 Br\n0.250000 0.526758 0.117890 Br\n0.570219 0.177011 0.035205 Br\n0.070219 0.822989 0.964795 Br\n0.429781 0.822989 0.964795 Br\n0.929781 0.177011 0.035205 Br\n0.250000 0.528925 0.507130 Br\n0.750000 0.471075 0.492870 Br\n0.250000 0.186517 0.742967 Br\n0.750000 0.813483 0.257033 Br\n0.067468 0.174263 0.395863 Br\n0.567468 0.825737 0.604137 Br\n0.932532 0.825737 0.604137 Br\n0.432532 0.174263 0.395863 Br\n0.890433 0.473447 0.174146 N\n0.390433 0.526553 0.825854 N\n0.109567 0.526553 0.825854 N\n0.609567 0.473447 0.174146 N\n0.750000 0.189150 0.284496 N\n0.250000 0.810850 0.715504 N\n0.750000 0.965871 0.869320 N\n0.250000 0.034129 0.130680 N\n0.886983 0.199346 0.716925 N\n0.386983 0.800654 0.283075 N\n0.113017 0.800654 0.283075 N\n0.613017 0.199346 0.716925 N\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Zn",
"H",
"Ru",
"Br",
"N"
],
"chemical_system": "Br-H-N-Ru-Zn",
"density": 3.0724578361950736,
"density_atomic": 0.06771298089452826,
"volume": 1004.2387604515419,
"volume_molar": 8.893628194245744,
"formula_full": "Zn2 H36 Ru4 Br14 N12",
"formula_reduced": "ZnH18Ru2Br7N6",
"formula_anonymous": "AB2C6D7E18",
"energy": -328.62723454,
"energy_per_atom": -4.832753449117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.81923454,
"band_gap": 1.5730999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0029852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.984000Z",
"spacegroup": 11
},
{
"id": "mp-1217290",
"created_at": "2022-09-04T14:40:53.045790Z",
"structure_string": "Th4 Al1 Ge1\n1.0\n-3.797508 3.797508 2.916531\n3.797508 -3.797508 2.916531\n3.797508 3.797508 -2.916531\nTh Al Ge\n4 1 1\ndirect\n0.409827 0.909827 0.819655 Th\n0.090173 0.590173 0.180345 Th\n0.590173 0.409827 0.500000 Th\n0.909827 0.090173 0.500000 Th\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"Al",
"Ge"
],
"chemical_system": "Al-Ge-Th",
"density": 10.144313162495912,
"density_atomic": 0.03566377138891293,
"volume": 168.2379559517159,
"volume_molar": 16.885877531931882,
"formula_full": "Th4 Al1 Ge1",
"formula_reduced": "Th4AlGe",
"formula_anonymous": "ABC4",
"energy": -40.41638659,
"energy_per_atom": -6.736064431666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.41638659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.982000Z",
"spacegroup": 97
},
{
"id": "mp-976239",
"created_at": "2022-09-04T14:40:10.476349Z",
"structure_string": "Li3 Mg3\n1.0\n1.655390 -7.435039 0.000000\n1.655390 7.435039 0.000000\n0.000000 0.000000 4.957374\nLi Mg\n3 3\ndirect\n0.691223 0.308777 0.000000 Li\n0.527942 0.472058 0.500000 Li\n0.867461 0.132539 0.500000 Li\n0.029284 0.970716 0.000000 Mg\n0.353648 0.646352 0.000000 Mg\n0.197116 0.802884 0.500000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 1.275555976596267,
"density_atomic": 0.04916839045622847,
"volume": 122.02961993115115,
"volume_molar": 12.247992468578229,
"formula_full": "Li3 Mg3",
"formula_reduced": "LiMg",
"formula_anonymous": "AB",
"energy": -10.82013906,
"energy_per_atom": -1.8033565100000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.82013906,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012173,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.981000Z",
"spacegroup": 38
}
]
}