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{
"id": "mp-1520622",
"created_at": "2022-09-04T14:43:52.610562Z",
"structure_string": "K1 Ga1 Se4 O12\n1.0\n0.000000 -3.809158 -3.676741\n0.000000 -3.809158 3.676741\n-7.628555 0.000000 0.000000\nK Ga Se O\n1 1 4 12\ndirect\n0.016839 0.983161 0.500000 K\n0.480734 0.519266 -0.000000 Ga\n0.498052 0.991844 0.252238 Se\n0.498052 0.991844 0.747762 Se\n0.008156 0.501948 0.747762 Se\n0.008156 0.501948 0.252238 Se\n0.191266 0.196990 0.229475 O\n0.803010 0.808734 0.229475 O\n0.803010 0.808734 0.770525 O\n0.191266 0.196990 0.770525 O\n0.318173 0.681827 0.291804 O\n0.674689 0.325311 0.177805 O\n0.674689 0.325311 0.822195 O\n0.318173 0.681827 0.708196 O\n0.460995 0.891285 -0.000000 O\n0.525685 0.064859 0.500000 O\n0.108715 0.539005 0.000000 O\n0.935141 0.474315 0.500000 O\n",
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"formula_full": "K1 Ga1 Se4 O12",
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{
"id": "mp-1180683",
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"structure_string": "Li6 B2 H12\n1.0\n5.591544 -0.479078 0.097028\n-0.529416 6.337181 0.152447\n0.269673 0.212996 5.057170\nLi B H\n6 2 12\ndirect\n0.005293 0.272417 0.623965 Li\n0.411323 0.662907 0.587173 Li\n0.284864 0.446012 0.084648 Li\n0.785135 0.500550 0.953675 Li\n0.513576 0.101738 0.294400 Li\n0.966972 0.750222 0.512642 Li\n0.669512 0.451589 0.434887 B\n0.883727 0.027874 0.043523 B\n0.286489 0.894549 0.478826 H\n0.686690 0.268300 0.525657 H\n0.042066 0.124183 0.170453 H\n0.877925 0.511003 0.308004 H\n0.767849 0.153551 0.938775 H\n0.425405 0.247658 0.816574 H\n0.307656 0.797217 0.959781 H\n0.328516 0.155926 0.883821 H\n0.976008 0.931308 0.870912 H\n0.743944 0.897088 0.194114 H\n0.424301 0.788875 0.024977 H\n0.112746 0.517031 0.793191 H\n",
"nsites": 20,
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"elements": [
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"density": 0.7048828400134112,
"density_atomic": 0.11265177639126826,
"volume": 177.53825674736734,
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"formula_full": "Li6 B2 H12",
"formula_reduced": "Li3BH6",
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"updated_at": "2021-11-28T01:36:21.211000Z",
"spacegroup": 1
},
{
"id": "mp-1306369",
"created_at": "2022-09-04T14:43:52.671039Z",
"structure_string": "Ca2 Ni4 O8\n1.0\n5.126552 -0.000880 -2.692432\n-1.414136 4.927667 -2.692635\n0.083763 0.110902 6.385610\nCa Ni O\n2 4 8\ndirect\n0.375011 0.625003 0.749997 Ca\n0.624997 0.374994 0.250011 Ca\n0.000029 0.000002 0.500074 Ni\n0.999988 0.499952 0.999999 Ni\n0.500039 0.000010 0.500047 Ni\n0.999909 0.000044 0.999839 Ni\n0.772061 0.806577 0.544274 O\n0.762410 0.227941 0.955859 O\n0.193431 0.227932 0.955723 O\n0.227947 0.193417 0.455735 O\n0.227958 0.762411 0.455864 O\n0.237590 0.772061 0.044148 O\n0.772052 0.237586 0.544146 O\n0.806581 0.772070 0.044284 O\n",
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"elements": [
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"density": 4.474634456880734,
"density_atomic": 0.08517389403680235,
"volume": 164.36961299375147,
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"formula_full": "Ca2 Ni4 O8",
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"formula_anonymous": "AB2C4",
"energy": -89.10851508,
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"updated_at": "2021-11-28T01:36:19.110000Z",
"spacegroup": 141
},
{
"id": "mp-1075666",
"created_at": "2022-09-04T14:43:55.192847Z",
"structure_string": "Mg10 Si18\n1.0\n-7.587033 0.000000 0.000000\n3.743365 6.659976 0.000000\n-0.197723 -2.116517 -9.781474\nMg Si\n10 18\ndirect\n0.993754 0.306531 0.297313 Mg\n0.136827 0.489002 0.610824 Mg\n0.313862 0.789953 0.385866 Mg\n0.495803 0.353943 0.667547 Mg\n0.447058 0.460555 0.394052 Mg\n0.910819 0.709859 0.550880 Mg\n0.709094 0.236653 0.893334 Mg\n0.096525 0.640746 0.057178 Mg\n0.232833 0.024921 0.931677 Mg\n0.577220 0.948648 0.131314 Mg\n0.616448 0.579009 0.969053 Si\n0.007142 0.206790 0.021008 Si\n0.331485 0.922860 0.674112 Si\n0.759147 0.864501 0.351623 Si\n0.706632 0.135613 0.609720 Si\n0.289876 0.052983 0.249138 Si\n0.260727 0.419649 0.866748 Si\n0.839305 0.587945 0.264857 Si\n0.026933 0.134399 0.691889 Si\n0.110427 0.098475 0.455193 Si\n0.911481 0.878201 0.129971 Si\n0.806988 0.886503 0.825172 Si\n0.899580 0.621421 0.812957 Si\n0.342146 0.520286 0.153298 Si\n0.436843 0.783314 0.852386 Si\n0.525670 0.332013 0.130949 Si\n0.645964 0.241141 0.409221 Si\n0.569491 0.774225 0.612892 Si\n",
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"formula_full": "Mg10 Si18",
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"spacegroup": 1
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{
"id": "mp-560224",
"created_at": "2022-09-04T14:43:55.198716Z",
"structure_string": "H24 N4 O8 F4\n1.0\n4.525883 0.000000 0.000000\n0.000000 8.244735 0.000000\n0.000000 0.000000 9.053097\nH N O F\n24 4 8 4\ndirect\n0.280930 0.033192 0.096522 H\n0.087147 0.783687 0.750000 H\n0.587147 0.716313 0.250000 H\n0.280930 0.033192 0.403477 H\n0.464465 0.770299 0.750000 H\n0.756192 0.868961 0.156197 H\n0.719070 0.966808 0.596522 H\n0.780930 0.466808 0.903478 H\n0.219070 0.533192 0.403477 H\n0.412853 0.283687 0.750000 H\n0.256192 0.631039 0.656197 H\n0.535535 0.229701 0.250000 H\n0.243808 0.131039 0.843803 H\n0.243808 0.131039 0.656197 H\n0.743808 0.368961 0.343803 H\n0.743808 0.368961 0.156197 H\n0.256192 0.631039 0.843803 H\n0.780930 0.466808 0.596522 H\n0.035535 0.270299 0.750000 H\n0.912853 0.216313 0.250000 H\n0.219070 0.533192 0.096522 H\n0.719070 0.966808 0.903478 H\n0.964465 0.729701 0.250000 H\n0.756192 0.868961 0.343803 H\n0.768057 0.795881 0.250000 N\n0.231943 0.204119 0.750000 N\n0.731943 0.295881 0.250000 N\n0.268057 0.704119 0.750000 N\n0.161882 0.488060 0.995783 O\n0.838118 0.511940 0.495783 O\n0.338118 0.988060 0.504217 O\n0.661882 0.011940 0.004217 O\n0.338118 0.988060 0.995783 O\n0.838118 0.511940 0.004217 O\n0.661882 0.011940 0.495783 O\n0.161882 0.488060 0.504217 O\n0.278588 0.603741 0.250000 F\n0.778588 0.896259 0.750000 F\n0.721412 0.396259 0.750000 F\n0.221412 0.103741 0.250000 F\n",
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"formula_full": "H24 N4 O8 F4",
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{
"id": "mp-754919",
"created_at": "2022-09-04T14:43:55.417994Z",
"structure_string": "V2 O2 F6\n1.0\n5.313130 0.000000 0.000000\n0.000000 5.490120 0.000000\n0.000000 2.777365 4.856071\nV O F\n2 2 6\ndirect\n0.271896 0.007595 0.937838 V\n0.728104 0.007595 0.437838 V\n0.542277 0.072213 0.177227 O\n0.457723 0.072213 0.677227 O\n0.024275 0.922959 0.337549 F\n0.335379 0.652597 0.181957 F\n0.975725 0.922959 0.837549 F\n0.830699 0.344637 0.365430 F\n0.664621 0.652597 0.681957 F\n0.169301 0.344637 0.865430 F\n",
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"density_atomic": 0.07059642237059309,
"volume": 141.65023756452416,
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"formula_full": "V2 O2 F6",
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"spacegroup": 7
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{
"id": "mp-1072653",
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"structure_string": "U1 Cu4 Ag1\n1.0\n0.000000 3.578057 3.578057\n3.578057 0.000000 3.578057\n3.578057 3.578057 0.000000\nU Cu Ag\n1 4 1\ndirect\n0.000000 0.000000 0.000000 U\n0.623884 0.623884 0.128348 Cu\n0.623884 0.128348 0.623884 Cu\n0.128348 0.623884 0.623884 Cu\n0.623884 0.623884 0.623884 Cu\n0.250000 0.250000 0.250000 Ag\n",
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{
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"structure_string": "Dy2 Er2 Mn8\n1.0\n-2.562851 -4.420013 -0.005165\n-5.125701 0.000000 0.000000\n0.000000 -0.009678 -8.393523\nDy Er Mn\n2 2 8\ndirect\n0.333340 0.333330 0.563566 Dy\n0.666660 0.666670 0.436434 Dy\n0.666548 0.666726 0.062950 Er\n0.333452 0.333274 0.937050 Er\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.830813 0.337821 0.753035 Mn\n0.338287 0.830857 0.753410 Mn\n0.830813 0.831366 0.753035 Mn\n0.169187 0.662179 0.246965 Mn\n0.661713 0.169143 0.246590 Mn\n0.169187 0.168634 0.246965 Mn\n",
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{
"id": "mp-777963",
"created_at": "2022-09-04T14:43:51.505494Z",
"structure_string": "Li12 Sb4 H72 S16 O36\n1.0\n11.539793 0.000000 0.000000\n0.000000 11.539793 0.000000\n0.000000 0.000000 11.539793\nLi Sb H S O\n12 4 72 16 36\ndirect\n0.049738 0.549738 0.950262 Li\n0.090477 0.909523 0.409523 Li\n0.205126 0.705126 0.794874 Li\n0.294874 0.294874 0.294874 Li\n0.409523 0.090477 0.909523 Li\n0.450262 0.450262 0.450262 Li\n0.549738 0.950262 0.049738 Li\n0.590477 0.590477 0.590477 Li\n0.705126 0.794874 0.205126 Li\n0.794874 0.205126 0.705126 Li\n0.909523 0.409523 0.090477 Li\n0.950262 0.049738 0.549738 Li\n0.038373 0.038373 0.038373 Sb\n0.461627 0.961627 0.538373 Sb\n0.538373 0.461627 0.961627 Sb\n0.961627 0.538373 0.461627 Sb\n0.015728 0.251970 0.656529 H\n0.027189 0.305151 0.927578 H\n0.037418 0.165056 0.758862 H\n0.055835 0.226974 0.267309 H\n0.064934 0.310506 0.372966 H\n0.077014 0.868146 0.637374 H\n0.072422 0.527189 0.194849 H\n0.127034 0.935066 0.810506 H\n0.137374 0.422986 0.131854 H\n0.131854 0.137374 0.422986 H\n0.156529 0.484272 0.748030 H\n0.165056 0.758862 0.037418 H\n0.189494 0.627034 0.564934 H\n0.194849 0.072422 0.527189 H\n0.226974 0.267309 0.055835 H\n0.232691 0.944165 0.726974 H\n0.241138 0.537418 0.334944 H\n0.248030 0.343471 0.515728 H\n0.251970 0.656529 0.015728 H\n0.258862 0.462582 0.834944 H\n0.267309 0.055835 0.226974 H\n0.273026 0.732691 0.555835 H\n0.305151 0.927578 0.027189 H\n0.310506 0.372966 0.064934 H\n0.334944 0.241138 0.537418 H\n0.343471 0.515728 0.248030 H\n0.368146 0.862626 0.922986 H\n0.362626 0.577014 0.631854 H\n0.372966 0.064934 0.310506 H\n0.427578 0.472811 0.694849 H\n0.422986 0.131854 0.137374 H\n0.435066 0.689494 0.872966 H\n0.444165 0.773026 0.767309 H\n0.462582 0.834944 0.258862 H\n0.472811 0.694849 0.427578 H\n0.484272 0.748030 0.156529 H\n0.515728 0.248030 0.343471 H\n0.527189 0.194849 0.072422 H\n0.537418 0.334944 0.241138 H\n0.555835 0.273026 0.732691 H\n0.564934 0.189494 0.627034 H\n0.577014 0.631854 0.362626 H\n0.572422 0.972811 0.805151 H\n0.627034 0.564934 0.189494 H\n0.637374 0.077014 0.868146 H\n0.631854 0.362626 0.577014 H\n0.656529 0.015728 0.251970 H\n0.665056 0.741138 0.962582 H\n0.689494 0.872966 0.435066 H\n0.694849 0.427578 0.472811 H\n0.726974 0.232691 0.944165 H\n0.732691 0.555835 0.273026 H\n0.741138 0.962582 0.665056 H\n0.748030 0.156529 0.484272 H\n0.751970 0.843471 0.984272 H\n0.758862 0.037418 0.165056 H\n0.767309 0.444165 0.773026 H\n0.773026 0.767309 0.444165 H\n0.805151 0.572422 0.972811 H\n0.810506 0.127034 0.935066 H\n0.834944 0.258862 0.462582 H\n0.843471 0.984272 0.751970 H\n0.868146 0.637374 0.077014 H\n0.862626 0.922986 0.368146 H\n0.872966 0.435066 0.689494 H\n0.927578 0.027189 0.305151 H\n0.922986 0.368146 0.862626 H\n0.935066 0.810506 0.127034 H\n0.944165 0.726974 0.232691 H\n0.962582 0.665056 0.741138 H\n0.972811 0.805151 0.572422 H\n0.984272 0.751970 0.843471 H\n0.080153 0.419847 0.580153 S\n0.082594 0.655514 0.345161 S\n0.154839 0.917406 0.155514 S\n0.155514 0.154839 0.917406 S\n0.344486 0.845161 0.417406 S\n0.345161 0.082594 0.655514 S\n0.417406 0.344486 0.845161 S\n0.419847 0.580153 0.080153 S\n0.580153 0.080153 0.419847 S\n0.582594 0.844486 0.654839 S\n0.654839 0.582594 0.844486 S\n0.655514 0.345161 0.082594 S\n0.844486 0.654839 0.582594 S\n0.845161 0.417406 0.344486 S\n0.917406 0.155514 0.154839 S\n0.919847 0.919847 0.919847 S\n0.013709 0.679297 0.808521 O\n0.025816 0.872425 0.568185 O\n0.068185 0.474184 0.127575 O\n0.111194 0.255654 0.327071 O\n0.127575 0.068185 0.474184 O\n0.172929 0.888806 0.755654 O\n0.179297 0.691479 0.986291 O\n0.191479 0.513709 0.820703 O\n0.244346 0.672929 0.611194 O\n0.255654 0.327071 0.111194 O\n0.308521 0.486291 0.320703 O\n0.320703 0.308521 0.486291 O\n0.327071 0.111194 0.255654 O\n0.372425 0.931815 0.974184 O\n0.388806 0.744346 0.827071 O\n0.431815 0.525816 0.627575 O\n0.474184 0.127575 0.068185 O\n0.486291 0.320703 0.308521 O\n0.513709 0.820703 0.191479 O\n0.525816 0.627575 0.431815 O\n0.568185 0.025816 0.872425 O\n0.611194 0.244346 0.672929 O\n0.627575 0.431815 0.525816 O\n0.672929 0.611194 0.244346 O\n0.679297 0.808521 0.013709 O\n0.691479 0.986291 0.179297 O\n0.744346 0.827071 0.388806 O\n0.755654 0.172929 0.888806 O\n0.808521 0.013709 0.679297 O\n0.820703 0.191479 0.513709 O\n0.827071 0.388806 0.744346 O\n0.872425 0.568185 0.025816 O\n0.888806 0.755654 0.172929 O\n0.931815 0.974184 0.372425 O\n0.974184 0.372425 0.931815 O\n0.986291 0.179297 0.691479 O\n",
"nsites": 140,
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"elements": [
"Li",
"Sb",
"H",
"S",
"O"
],
"chemical_system": "H-Li-O-S-Sb",
"density": 1.871472245731574,
"density_atomic": 0.09110327304432228,
"volume": 1536.7175659198235,
"volume_molar": 6.610235350238397,
"formula_full": "Li12 Sb4 H72 S16 O36",
"formula_reduced": "Li3SbH18S4O9",
"formula_anonymous": "AB3C4D9E18",
"energy": -700.3910585,
"energy_per_atom": -5.002793275,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -667.6110585,
"band_gap": 1.8864,
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"is_magnetic": false,
"total_magnetization": 0.0005955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.463000Z",
"spacegroup": 198
},
{
"id": "mp-17513",
"created_at": "2022-09-04T14:43:52.482330Z",
"structure_string": "Ba8 Tb4 Cd6 S20\n1.0\n2.095457 -9.135054 0.000000\n2.095457 9.135054 0.000000\n0.000000 0.000000 26.942825\nBa Tb Cd S\n8 4 6 20\ndirect\n0.594767 0.405233 0.339326 Ba\n0.405233 0.594767 0.839326 Ba\n0.575618 0.424382 0.156201 Ba\n0.424382 0.575618 0.656201 Ba\n0.162614 0.837386 0.611224 Ba\n0.837386 0.162614 0.111224 Ba\n0.161887 0.838113 0.890109 Ba\n0.838113 0.161887 0.390109 Ba\n0.502821 0.497179 0.499905 Tb\n0.497179 0.502821 0.999905 Tb\n0.078766 0.921234 0.753302 Tb\n0.921234 0.078766 0.253302 Tb\n0.217316 0.782684 0.231738 Cd\n0.782684 0.217316 0.731738 Cd\n0.159001 0.840999 0.462004 Cd\n0.840999 0.159001 0.962004 Cd\n0.153704 0.846296 0.043972 Cd\n0.846296 0.153704 0.543972 Cd\n0.423660 0.576340 0.320519 S\n0.576340 0.423660 0.820519 S\n0.410598 0.589402 0.184323 S\n0.589402 0.410598 0.684323 S\n0.349854 0.650146 0.489201 S\n0.650146 0.349854 0.989201 S\n0.346964 0.653036 0.018794 S\n0.653036 0.346964 0.518794 S\n0.230047 0.769953 0.765999 S\n0.769953 0.230047 0.265999 S\n0.211085 0.788915 0.378000 S\n0.788915 0.211085 0.878000 S\n0.207430 0.792570 0.131146 S\n0.792570 0.207430 0.631146 S\n0.073334 0.926666 0.247171 S\n0.926666 0.073334 0.747171 S\n0.015792 0.984208 0.433337 S\n0.984208 0.015792 0.933337 S\n0.988723 0.011277 0.570648 S\n0.011277 0.988723 0.070648 S\n",
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"elements": [
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],
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"density": 4.910184533033706,
"density_atomic": 0.03684008287043748,
"volume": 1031.4851932782512,
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"formula_full": "Ba8 Tb4 Cd6 S20",
"formula_reduced": "Ba4Tb2Cd3S10",
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"energy": -194.16304596,
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"updated_at": "2021-11-28T01:36:20.878000Z",
"spacegroup": 36
},
{
"id": "mp-20979",
"created_at": "2022-09-04T14:43:52.485549Z",
"structure_string": "Tm3 Mg3 In3\n1.0\n3.728057 -6.457184 0.000000\n3.728057 6.457184 0.000000\n0.000000 0.000000 4.664768\nTm Mg In\n3 3 3\ndirect\n0.000000 0.563898 0.000000 Tm\n0.436102 0.436102 0.000000 Tm\n0.563898 0.000000 0.000000 Tm\n0.758544 0.758544 0.500000 Mg\n0.241456 0.000000 0.500000 Mg\n0.000000 0.241456 0.500000 Mg\n0.666667 0.333333 0.500000 In\n0.000000 0.000000 0.000000 In\n0.333333 0.666667 0.500000 In\n",
"nsites": 9,
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"elements": [
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"Mg",
"In"
],
"chemical_system": "In-Mg-Tm",
"density": 6.833071722891979,
"density_atomic": 0.04007345234930714,
"volume": 224.5875878511777,
"volume_molar": 15.027756299873978,
"formula_full": "Tm3 Mg3 In3",
"formula_reduced": "TmMgIn",
"formula_anonymous": "ABC",
"energy": -29.64317522,
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"updated_at": "2021-11-28T01:36:31.682000Z",
"spacegroup": 189
},
{
"id": "mp-1517171",
"created_at": "2022-09-04T14:43:52.871559Z",
"structure_string": "Pr1 Mg1 Co4 O12\n1.0\n0.000000 -3.693001 -3.664768\n0.000000 -3.693001 3.664768\n-7.554340 0.000000 0.000000\nPr Mg Co O\n1 1 4 12\ndirect\n0.026716 0.973284 0.500000 Pr\n0.477347 0.522653 0.000000 Mg\n0.504855 0.006599 0.239613 Co\n0.504855 0.006599 0.760387 Co\n0.993401 0.495145 0.760387 Co\n0.993401 0.495145 0.239613 Co\n0.208962 0.210093 0.247755 O\n0.789907 0.791038 0.247755 O\n0.789907 0.791038 0.752245 O\n0.208962 0.210093 0.752245 O\n0.280716 0.719284 0.283657 O\n0.689438 0.310562 0.185184 O\n0.689438 0.310562 0.814816 O\n0.280716 0.719284 0.716343 O\n0.478487 0.915913 0.000000 O\n0.543539 0.041033 0.500000 O\n0.084087 0.521513 0.000000 O\n0.958967 0.456461 0.500000 O\n",
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Mg-O-Pr",
"density": 4.815108916711563,
"density_atomic": 0.08802784503562905,
"volume": 204.4807525699913,
"volume_molar": 6.841177081595664,
"formula_full": "Pr1 Mg1 Co4 O12",
"formula_reduced": "PrMg(CoO3)4",
"formula_anonymous": "ABC4D12",
"energy": -117.75686574,
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"updated_at": "2021-11-28T01:36:19.011000Z",
"spacegroup": 38
}
]
}