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{
"id": "jvasp-97402",
"created_at": "2022-09-04T14:36:20.145179Z",
"updated_at": "2022-09-04T14:36:20.145201Z",
"structure_string": "Cu4 Hg4 S4 I4\n1.0\n7.062357 0.000000 0.000000\n0.000000 7.182381 0.000000\n0.000000 0.000000 8.471726\nCu Hg S I\n4 4 4 4\ndirect\n0.293368 0.077102 0.357037 Cu\n0.793368 0.922898 0.642963 Cu\n0.793368 0.422898 0.857037 Cu\n0.293368 0.577102 0.142963 Cu\n0.189346 0.032831 0.946766 Hg\n0.689346 0.967169 0.053235 Hg\n0.689346 0.467169 0.446766 Hg\n0.189346 0.532831 0.553235 Hg\n0.875399 0.117521 0.841696 S\n0.375398 0.882479 0.158305 S\n0.375398 0.382479 0.341696 S\n0.875399 0.617521 0.658305 S\n0.408358 0.915633 0.624247 I\n0.908358 0.084367 0.375754 I\n0.908358 0.584367 0.124246 I\n0.408358 0.415633 0.875754 I\n",
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{
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"structure_string": "La3 Cd3 Au3\n1.0\n8.000964 -0.000000 -0.000000\n-4.000482 6.929038 0.000000\n-0.000000 -0.000000 4.128064\nLa Cd Au\n3 3 3\ndirect\n0.405866 0.000000 0.000000 La\n0.594134 0.594134 0.000000 La\n0.000000 0.405866 0.000000 La\n0.745808 0.000000 0.500000 Cd\n0.254191 0.254192 0.500000 Cd\n0.000000 0.745809 0.500000 Cd\n0.666667 0.333333 0.500000 Au\n0.333333 0.666667 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 9,
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"spacegroup": 189
},
{
"id": "jvasp-97400",
"created_at": "2022-09-04T14:36:16.131491Z",
"updated_at": "2022-09-04T14:36:16.131506Z",
"structure_string": "K12 Na6 Al2 Sb8\n1.0\n10.155147 0.000000 0.000000\n-5.077573 8.794615 -0.000000\n0.000000 -0.000000 10.475884\nK Na Al Sb\n12 6 2 8\ndirect\n0.207489 0.414977 0.540945 K\n0.792512 0.207489 0.040946 K\n0.414978 0.207489 0.040946 K\n0.585023 0.792511 0.540945 K\n0.207489 0.792511 0.540945 K\n0.792512 0.585022 0.459054 K\n0.792512 0.207489 0.459054 K\n0.792512 0.585022 0.040946 K\n0.414978 0.207489 0.459054 K\n0.585023 0.792511 0.959054 K\n0.207489 0.414977 0.959054 K\n0.207489 0.792511 0.959054 K\n0.768761 0.884380 0.250000 Na\n0.231239 0.115619 0.750000 Na\n0.884381 0.115619 0.750000 Na\n0.115620 0.231239 0.250000 Na\n0.884381 0.768761 0.750000 Na\n0.115620 0.884380 0.250000 Na\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.483053 0.966105 0.250000 Sb\n0.033895 0.516947 0.250000 Sb\n0.516948 0.483052 0.750000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.966105 0.483052 0.750000 Sb\n0.483053 0.516947 0.250000 Sb\n0.516948 0.033895 0.750000 Sb\n",
"nsites": 28,
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"elements": [
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"Na",
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],
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"density_atomic": 0.02992707720054712,
"volume": 935.6075707750074,
"volume_molar": 20.122716026174135,
"formula_full": "K12 Na6 Al2 Sb8",
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"formula_anonymous": "AB3C4D6",
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"spacegroup": 194
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{
"id": "jvasp-9740",
"created_at": "2022-09-04T14:37:12.853126Z",
"updated_at": "2022-09-04T14:37:12.853156Z",
"structure_string": "Ta4 N4 O4\n1.0\n3.720311 -0.000000 -1.114672\n-0.587966 6.457333 -1.962383\n0.028124 -0.009453 6.859622\nTa N O\n4 4 4\ndirect\n0.602417 0.208052 0.204835 Ta\n0.397581 0.791948 0.795165 Ta\n0.311571 0.194557 0.623143 Ta\n0.688426 0.805443 0.376857 Ta\n0.758666 0.147313 0.517334 N\n0.241332 0.852687 0.482666 N\n0.445928 0.137153 0.891858 N\n0.554070 0.862847 0.108142 N\n0.640546 0.506675 0.281094 O\n0.359452 0.493325 0.718906 O\n0.865366 0.790341 0.730735 O\n0.134632 0.209659 0.269265 O\n",
"nsites": 12,
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"volume": 164.91789043730992,
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{
"id": "jvasp-97399",
"created_at": "2022-09-04T14:36:13.477099Z",
"updated_at": "2022-09-04T14:36:13.477130Z",
"structure_string": "Na2 Mo6 P6 O32\n1.0\n6.321393 0.050337 1.225051\n0.673977 7.384349 1.375802\n-0.012348 0.075095 12.881569\nNa Mo P O\n2 6 6 32\ndirect\n0.408679 0.692647 0.675112 Na\n0.591321 0.307353 0.324888 Na\n0.208029 0.214941 0.538236 Mo\n0.791970 0.785059 0.461764 Mo\n0.409678 0.746454 0.162015 Mo\n0.590321 0.253546 0.837985 Mo\n0.064965 0.206240 0.143777 Mo\n0.935035 0.793760 0.856223 Mo\n0.941929 0.515580 0.683935 P\n0.058071 0.484420 0.316065 P\n0.691646 0.148355 0.580320 P\n0.308353 0.851645 0.419680 P\n0.422677 0.837377 0.897876 P\n0.577322 0.162623 0.102124 P\n0.248771 0.806043 0.836369 O\n0.141599 0.977566 0.138516 O\n0.858400 0.022434 0.861484 O\n0.363439 0.235640 0.166134 O\n0.636560 0.764360 0.833866 O\n0.600068 0.576366 0.183154 O\n0.627090 0.173296 0.697532 O\n0.380710 0.728539 0.011903 O\n0.619290 0.271461 0.988097 O\n0.155002 0.610530 0.214122 O\n0.844997 0.389470 0.785877 O\n0.372910 0.826704 0.302468 O\n0.751228 0.193957 0.163630 O\n0.399931 0.423634 0.816845 O\n0.022046 0.673317 0.724651 O\n0.144684 0.417044 0.625162 O\n0.902693 0.683602 0.983156 O\n0.097306 0.316398 0.016843 O\n0.778255 0.586891 0.609778 O\n0.221744 0.413109 0.390222 O\n0.855316 0.582956 0.374838 O\n0.582168 0.958596 0.100194 O\n0.707047 0.942906 0.580466 O\n0.292952 0.057094 0.419534 O\n0.477377 0.745996 0.485653 O\n0.522623 0.254003 0.514346 O\n0.098380 0.772335 0.473327 O\n0.901620 0.227664 0.526673 O\n0.783695 0.969201 0.365408 O\n0.216305 0.030799 0.634591 O\n0.977953 0.326683 0.275349 O\n0.417831 0.041403 0.899806 O\n",
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"density_atomic": 0.07661734011880372,
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"formula_full": "Na2 Mo6 P6 O32",
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{
"id": "jvasp-97397",
"created_at": "2022-09-04T14:36:11.021738Z",
"updated_at": "2022-09-04T14:36:11.021765Z",
"structure_string": "Na4 Nb8 O22\n1.0\n6.103257 -0.000079 1.520823\n2.857883 5.390118 1.537618\n0.022184 -0.025958 12.917489\nNa Nb O\n4 8 22\ndirect\n0.334414 0.834473 -0.003437 Na\n0.165443 0.665533 0.503437 Na\n0.834556 0.334467 0.496563 Na\n0.665586 0.165527 0.003437 Na\n-0.000000 0.500000 0.000000 Nb\n0.500000 -0.000000 0.500000 Nb\n0.249968 0.114194 0.249995 Nb\n0.885644 0.750001 0.250001 Nb\n0.385857 0.614179 0.749996 Nb\n0.750031 0.885806 0.750005 Nb\n0.614143 0.385820 0.250005 Nb\n0.114356 0.249999 0.749999 Nb\n0.061251 0.252398 0.908323 O\n0.094489 0.594539 0.716456 O\n0.405479 0.905461 0.783545 O\n0.905511 0.405461 0.283544 O\n0.594521 0.094539 0.216455 O\n0.750019 0.499329 0.749965 O\n0.999285 0.000701 0.750031 O\n0.249981 0.500670 0.250035 O\n0.000715 0.999299 0.249969 O\n0.221992 0.247601 0.591677 O\n0.247619 0.222076 0.091689 O\n0.778008 0.752399 0.408324 O\n0.438610 0.722072 0.591689 O\n0.752381 0.777924 0.908312 O\n0.561390 0.277927 0.408311 O\n0.499643 0.750002 0.249995 O\n0.278053 0.561283 0.908306 O\n0.747631 0.938740 0.591697 O\n0.721946 0.438717 0.091695 O\n0.252369 0.061260 0.408304 O\n0.938749 0.747601 0.091677 O\n0.500357 0.249998 0.750005 O\n",
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"elements": [
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"volume": 424.90203568526044,
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"formula_full": "Na4 Nb8 O22",
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"spacegroup": 167
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{
"id": "jvasp-97396",
"created_at": "2022-09-04T14:36:08.095286Z",
"updated_at": "2022-09-04T14:36:08.095316Z",
"structure_string": "Ba4 Ga8 Ge8 O32\n1.0\n9.023264 0.028547 0.000000\n-0.027892 9.063398 0.000000\n0.000000 0.000000 9.888750\nBa Ga Ge O\n4 8 8 32\ndirect\n0.250000 0.872763 0.395223 Ba\n0.749999 0.627238 0.895223 Ba\n0.749999 0.127237 0.604777 Ba\n0.250000 0.372763 0.104777 Ba\n0.571186 0.743076 0.578073 Ga\n0.428813 0.756925 0.078073 Ga\n0.571186 0.243076 0.921927 Ga\n0.928813 0.743072 0.578078 Ga\n0.071187 0.756929 0.078078 Ga\n0.071187 0.256929 0.421922 Ga\n0.928813 0.243072 0.921922 Ga\n0.428813 0.256924 0.421927 Ga\n0.426119 0.937235 0.799563 Ge\n0.426119 0.437235 0.700437 Ge\n0.573881 0.062766 0.200437 Ge\n0.926130 0.562786 0.299564 Ge\n0.073870 0.937215 0.799564 Ge\n0.073870 0.437215 0.700436 Ge\n0.926130 0.062785 0.200436 Ge\n0.573881 0.562766 0.299563 Ge\n0.933088 0.568521 0.675120 O\n0.933087 0.068521 0.824880 O\n0.066912 0.431480 0.324880 O\n0.433109 0.931473 0.175119 O\n0.566891 0.568528 0.675119 O\n0.566890 0.068528 0.824881 O\n0.249983 0.011696 0.848284 O\n0.750017 -0.011696 0.151716 O\n0.249983 0.511696 0.651716 O\n0.750017 0.488304 0.348284 O\n0.749994 0.327004 0.875193 O\n0.250006 0.172996 0.375193 O\n0.066912 0.931480 0.175120 O\n0.433109 0.431473 0.324881 O\n0.571893 0.616026 0.127080 O\n0.474613 0.279720 0.603032 O\n0.428106 0.383975 0.872920 O\n0.571893 0.116026 0.372920 O\n0.928107 0.616057 0.127087 O\n0.071892 0.883944 0.627087 O\n0.071892 0.383944 0.872913 O\n0.928107 0.116057 0.372913 O\n0.525386 0.720280 0.396968 O\n0.474613 0.779720 0.896968 O\n0.250006 0.672997 0.124807 O\n0.525386 0.220280 0.103032 O\n-0.025390 0.720288 0.396974 O\n0.025390 0.779712 0.896974 O\n0.025390 0.279712 0.603026 O\n-0.025390 0.220288 0.103026 O\n0.428107 0.883975 0.627080 O\n0.749994 0.827004 0.624807 O\n",
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],
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"volume": 808.7240182499154,
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"formula_full": "Ba4 Ga8 Ge8 O32",
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{
"id": "jvasp-97395",
"created_at": "2022-09-04T14:36:05.251799Z",
"updated_at": "2022-09-04T14:36:05.251817Z",
"structure_string": "K20 Sn4 Sb12\n1.0\n8.664965 0.000000 0.000000\n0.000000 9.861907 -0.026974\n0.000000 -0.016020 16.055330\nK Sn Sb\n20 4 12\ndirect\n0.162698 0.576218 0.258550 K\n0.503247 0.306584 0.242211 K\n0.003246 0.193416 0.257790 K\n0.996754 0.806584 0.742211 K\n0.980809 0.830242 0.421585 K\n0.480809 0.669758 0.078416 K\n0.019192 0.169758 0.578416 K\n0.519192 0.330242 0.921584 K\n0.493780 0.696347 0.411262 K\n0.993780 0.803653 0.088739 K\n0.496754 0.693416 0.757790 K\n0.006220 0.196347 0.911262 K\n0.324400 0.079301 0.078762 K\n0.824401 0.420699 0.421239 K\n0.675600 0.920699 0.921239 K\n0.175600 0.579301 0.578762 K\n0.337302 0.076218 0.758550 K\n0.506221 0.303653 0.588738 K\n0.837303 0.423782 0.741450 K\n0.662698 0.923782 0.241450 K\n0.644242 0.925664 0.588314 Sn\n0.144242 0.574337 0.911686 Sn\n0.355759 0.074337 0.411686 Sn\n0.855759 0.425664 0.088314 Sn\n0.737328 0.081895 0.731303 Sb\n0.260722 0.848213 0.918872 Sb\n0.760722 0.651787 0.581129 Sb\n0.739279 0.151787 0.081129 Sb\n0.239279 0.348213 0.418871 Sb\n0.195337 0.417697 0.065881 Sb\n0.695338 0.082303 0.434119 Sb\n0.804663 0.582303 0.934120 Sb\n0.304663 0.917697 0.565881 Sb\n0.262673 0.918106 0.268697 Sb\n0.762673 0.581895 0.231303 Sb\n0.237328 0.418106 0.768697 Sb\n",
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],
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"volume": 1371.9736383376705,
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"formula_full": "K20 Sn4 Sb12",
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"spacegroup": 14
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{
"id": "jvasp-97394",
"created_at": "2022-09-04T14:36:03.062846Z",
"updated_at": "2022-09-04T14:36:03.062871Z",
"structure_string": "Cd8 Ge2 S12\n1.0\n6.882603 0.000000 2.072268\n3.146543 6.166499 2.015114\n0.002107 0.009160 12.458696\nCd Ge S\n8 2 12\ndirect\n0.286702 -0.000118 0.640081 Cd\n0.764728 0.242642 0.452932 Cd\n0.539698 0.742642 0.952932 Cd\n0.918433 0.679379 0.644085 Cd\n0.758103 0.179379 0.144085 Cd\n0.668458 0.258925 0.801259 Cd\n0.271358 0.758925 0.301258 Cd\n0.073335 0.499882 0.140081 Cd\n0.672489 0.802985 0.390355 Ge\n0.134171 0.302985 0.890355 Ge\n0.912636 0.043355 0.638259 S\n0.699533 0.835824 0.203649 S\n0.428288 0.133233 0.973901 S\n0.475189 0.128480 0.441167 S\n0.955164 0.628481 0.941167 S\n0.963557 0.098687 0.939839 S\n-0.002082 0.598687 0.439838 S\n0.011006 0.170210 0.258676 S\n0.560108 0.670210 0.758677 S\n0.260994 0.335824 0.703650 S\n0.464579 0.633233 0.473900 S\n0.405750 0.543355 0.138259 S\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cd-Ge-S",
"density": 4.489526204846787,
"density_atomic": 0.041613679295319436,
"volume": 528.6723109454656,
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"formula_full": "Cd8 Ge2 S12",
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{
"id": "jvasp-97393",
"created_at": "2022-09-04T14:35:59.819125Z",
"updated_at": "2022-09-04T14:35:59.819153Z",
"structure_string": "Sn12 Te12 Ir8\n1.0\n9.491172 0.002070 0.007535\n0.007531 9.491169 0.007535\n0.002071 0.002070 9.491175\nSn Te Ir\n12 12 8\ndirect\n0.824097 0.340210 0.499673 Sn\n0.002060 0.676137 0.840676 Sn\n0.323862 0.159324 0.997940 Sn\n0.159324 0.997939 0.323862 Sn\n0.840676 0.002061 0.676138 Sn\n0.676137 0.840676 0.002060 Sn\n0.997939 0.323863 0.159324 Sn\n0.340210 0.499673 0.824097 Sn\n0.500327 0.175903 0.659790 Sn\n0.659789 0.500327 0.175903 Sn\n0.175903 0.659790 0.500327 Sn\n0.499673 0.824097 0.340210 Sn\n0.349971 0.497432 0.154016 Te\n0.000143 0.654226 0.150438 Te\n0.345773 0.849562 0.999857 Te\n0.849561 0.999857 0.345774 Te\n0.999857 0.345774 0.849562 Te\n0.497431 0.154016 0.349971 Te\n0.650029 0.502568 0.845984 Te\n0.154016 0.349971 0.497432 Te\n0.502568 0.845984 0.650029 Te\n0.654226 0.150438 0.000143 Te\n0.150438 0.000143 0.654227 Te\n0.845983 0.650029 0.502569 Te\n0.750125 0.750126 0.750126 Ir\n0.249032 0.248621 0.747592 Ir\n0.248621 0.747591 0.249032 Ir\n0.747591 0.249032 0.248622 Ir\n0.750968 0.751379 0.252409 Ir\n0.751378 0.252409 0.750969 Ir\n0.252409 0.750968 0.751379 Ir\n0.249874 0.249874 0.249875 Ir\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ir-Sn-Te",
"density": 8.727106684075256,
"density_atomic": 0.03742748736630352,
"volume": 854.9865954616564,
"volume_molar": 16.090155080572725,
"formula_full": "Sn12 Te12 Ir8",
"formula_reduced": "Sn3Te3Ir2",
"formula_anonymous": "A2B3C3",
"energy_above_hull": 1.878323825,
"spacegroup": 148
},
{
"id": "jvasp-97390",
"created_at": "2022-09-04T14:35:57.098773Z",
"updated_at": "2022-09-04T14:35:57.098800Z",
"structure_string": "Sm8 Ge8 Pt8\n1.0\n4.450120 0.000000 0.000000\n0.000000 7.659283 0.000000\n0.000000 0.000000 14.385406\nSm Ge Pt\n8 8 8\ndirect\n0.750000 0.210046 0.998032 Sm\n0.250000 0.789953 0.001969 Sm\n0.750000 0.210046 0.501969 Sm\n0.250000 0.789953 0.498031 Sm\n0.750000 0.292568 0.250000 Sm\n0.250000 0.707431 0.750000 Sm\n0.750000 0.295479 0.750000 Sm\n0.250000 0.704520 0.250000 Sm\n0.250000 0.088935 0.654519 Ge\n0.750000 0.911065 0.345482 Ge\n0.250000 0.410074 0.398002 Ge\n0.750000 0.589926 0.601998 Ge\n0.250000 0.410074 0.101998 Ge\n0.750000 0.589926 0.898002 Ge\n0.250000 0.088935 0.845482 Ge\n0.750000 0.911065 0.154518 Ge\n0.250000 0.417233 0.900920 Pt\n0.250000 0.417233 0.599081 Pt\n0.750000 0.582767 0.400920 Pt\n0.750000 0.921088 0.640672 Pt\n0.250000 0.078911 0.140672 Pt\n0.750000 0.921088 0.859328 Pt\n0.750000 0.582767 0.099080 Pt\n0.250000 0.078911 0.359328 Pt\n",
"nsites": 24,
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],
"chemical_system": "Ge-Pt-Sm",
"density": 11.327150474621797,
"density_atomic": 0.048947360763468444,
"volume": 490.322657353821,
"volume_molar": 12.303300251674829,
"formula_full": "Sm8 Ge8 Pt8",
"formula_reduced": "SmGePt",
"formula_anonymous": "ABC",
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"spacegroup": 59
},
{
"id": "jvasp-9739",
"created_at": "2022-09-04T14:37:07.586261Z",
"updated_at": "2022-09-04T14:37:07.586286Z",
"structure_string": "Zn2 Ga4 O8\n1.0\n5.161953 0.000000 2.980256\n1.720651 4.866737 2.980256\n-0.000000 -0.000000 5.960510\nZn Ga O\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Zn\n0.874999 0.875001 0.875001 Zn\n0.500000 0.500000 0.000001 Ga\n0.500000 0.500000 0.500001 Ga\n-0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500001 Ga\n0.738478 0.738479 0.738479 O\n0.261522 0.261522 0.715436 O\n0.261521 0.715436 0.261522 O\n0.715435 0.261522 0.261523 O\n0.738478 0.284565 0.738479 O\n0.284564 0.738479 0.738479 O\n0.261522 0.261522 0.261522 O\n0.738478 0.738479 0.284566 O\n",
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"elements": [
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],
"chemical_system": "Ga-O-Zn",
"density": 5.962906363008809,
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"volume": 149.7391433903768,
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"formula_full": "Zn2 Ga4 O8",
"formula_reduced": "Zn(GaO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.8933812928571427,
"spacegroup": 227
}
]
}