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{
"id": "mp-1196808",
"created_at": "2022-09-04T14:41:14.255753Z",
"structure_string": "Mg12 B8 S4 O56\n1.0\n7.548650 0.000000 0.000000\n0.000000 10.578665 0.000000\n0.000000 0.000000 13.218250\nMg B S O\n12 8 4 56\ndirect\n0.966544 0.682266 0.250000 Mg\n0.533456 0.182266 0.250000 Mg\n0.033456 0.317734 0.750000 Mg\n0.466544 0.817734 0.750000 Mg\n0.251645 0.936732 0.122964 Mg\n0.248355 0.436732 0.377036 Mg\n0.748355 0.063268 0.622964 Mg\n0.751645 0.563268 0.877036 Mg\n0.748355 0.063268 0.877036 Mg\n0.751645 0.563268 0.622964 Mg\n0.251645 0.936732 0.377036 Mg\n0.248355 0.436732 0.122964 Mg\n0.083039 0.685470 0.000635 B\n0.416961 0.185470 0.499365 B\n0.916961 0.314530 0.500635 B\n0.583039 0.814530 0.999365 B\n0.916961 0.314530 0.999365 B\n0.583039 0.814530 0.500635 B\n0.083039 0.685470 0.499365 B\n0.416961 0.185470 0.000635 B\n0.896477 0.984629 0.250000 S\n0.603523 0.484629 0.250000 S\n0.103523 0.015371 0.750000 S\n0.396477 0.515371 0.750000 S\n0.830144 0.851070 0.250000 O\n0.669856 0.351070 0.250000 O\n0.169856 0.148930 0.750000 O\n0.330144 0.648930 0.750000 O\n0.753809 0.571281 0.250000 O\n0.746191 0.071281 0.250000 O\n0.246191 0.428719 0.750000 O\n0.253809 0.928719 0.750000 O\n0.004849 0.005663 0.157118 O\n0.495151 0.505663 0.342882 O\n0.995151 0.994337 0.657118 O\n0.504849 0.494337 0.842882 O\n0.995151 0.994337 0.842882 O\n0.504849 0.494337 0.657118 O\n0.004849 0.005663 0.342882 O\n0.495151 0.505663 0.157118 O\n0.203634 0.583608 0.019358 O\n0.296366 0.083608 0.480642 O\n0.796366 0.416392 0.519358 O\n0.703634 0.916392 0.980642 O\n0.796366 0.416392 0.980642 O\n0.703634 0.916392 0.519358 O\n0.203634 0.583608 0.480642 O\n0.296366 0.083608 0.019358 O\n0.977057 0.683949 0.092403 O\n0.522943 0.183949 0.407597 O\n0.022943 0.316051 0.592403 O\n0.477057 0.816051 0.907597 O\n0.022943 0.316051 0.907597 O\n0.477057 0.816051 0.592403 O\n0.977057 0.683949 0.407597 O\n0.522943 0.183949 0.092403 O\n0.161201 0.809428 0.012971 O\n0.338799 0.309428 0.487029 O\n0.838799 0.190572 0.512971 O\n0.661201 0.690572 0.987029 O\n0.838799 0.190572 0.987029 O\n0.661201 0.690572 0.512971 O\n0.161201 0.809428 0.487029 O\n0.338799 0.309428 0.012971 O\n0.978584 0.658518 0.913470 O\n0.521416 0.158518 0.586530 O\n0.021416 0.341482 0.413470 O\n0.478584 0.841482 0.086530 O\n0.021416 0.341482 0.086530 O\n0.478584 0.841482 0.413470 O\n0.978584 0.658518 0.586530 O\n0.521416 0.158518 0.913470 O\n0.141726 0.531740 0.250000 O\n0.358274 0.031740 0.250000 O\n0.858274 0.468260 0.750000 O\n0.641726 0.968260 0.750000 O\n0.182225 0.812218 0.250000 O\n0.317775 0.312218 0.250000 O\n0.817775 0.187782 0.750000 O\n0.682225 0.687782 0.750000 O\n",
"nsites": 80,
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"elements": [
"Mg",
"B",
"S",
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],
"chemical_system": "B-Mg-O-S",
"density": 2.2061699125836114,
"density_atomic": 0.07579069189310195,
"volume": 1055.5385892615286,
"volume_molar": 7.945752452680937,
"formula_full": "Mg12 B8 S4 O56",
"formula_reduced": "Mg3B2SO14",
"formula_anonymous": "AB2C3D14",
"energy": -499.35676411,
"energy_per_atom": -6.2419595513749995,
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"energy_uncorrected": -460.88476411,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 40.0030092,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.184000Z",
"spacegroup": 62
},
{
"id": "mp-1220780",
"created_at": "2022-09-04T14:41:16.602724Z",
"structure_string": "Na1 La1 Nb4 O12\n1.0\n-2.816320 2.816320 8.034535\n2.816320 -2.816320 8.034535\n2.816320 2.816320 -8.034535\nNa La Nb O\n1 1 4 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 La\n0.629150 0.129150 0.500000 Nb\n0.129150 0.629150 0.500000 Nb\n0.870850 0.370850 0.500000 Nb\n0.370850 0.870850 0.500000 Nb\n0.357275 0.870708 0.000000 O\n0.870708 0.357275 0.000000 O\n0.642725 0.129292 0.000000 O\n0.129292 0.642725 0.000000 O\n0.870708 0.870708 0.513432 O\n0.357275 0.357275 0.486568 O\n0.129292 0.129292 0.486568 O\n0.642725 0.642725 0.513432 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 18,
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"elements": [
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"Nb",
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],
"chemical_system": "La-Na-Nb-O",
"density": 4.72617603868773,
"density_atomic": 0.07061350489338362,
"volume": 254.90874624021916,
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"formula_full": "Na1 La1 Nb4 O12",
"formula_reduced": "NaLaNb4O12",
"formula_anonymous": "ABC4D12",
"energy": -162.24867665,
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"updated_at": "2021-11-28T01:35:17.166000Z",
"spacegroup": 139
},
{
"id": "mp-760222",
"created_at": "2022-09-04T14:41:16.604082Z",
"structure_string": "Li8 V4 C8 O24\n1.0\n6.361198 4.725759 0.000000\n-6.361198 4.725759 0.000000\n0.000000 4.249637 7.982717\nLi V C O\n8 4 8 24\ndirect\n0.136010 0.000668 0.065894 Li\n0.459836 0.973249 0.366693 Li\n0.408910 0.583573 0.517881 Li\n0.583573 0.408910 0.017881 Li\n0.476699 0.946184 0.854283 Li\n0.946184 0.476699 0.354283 Li\n0.000668 0.136010 0.565894 Li\n0.973249 0.459836 0.866693 Li\n0.751918 0.008656 0.996885 V\n0.008656 0.751918 0.496885 V\n0.251056 0.505839 0.000411 V\n0.505839 0.251056 0.500411 V\n0.286965 0.183971 0.259571 C\n0.321498 0.722863 0.228177 C\n0.183971 0.286965 0.759571 C\n0.722863 0.321498 0.728177 C\n0.215284 0.817281 0.732743 C\n0.817281 0.215284 0.232743 C\n0.785598 0.690742 0.261863 C\n0.690742 0.785598 0.761863 C\n0.130659 0.067889 0.387278 O\n0.289279 0.237296 0.108269 O\n0.067889 0.130659 0.887278 O\n0.058049 0.725220 0.722727 O\n0.227217 0.563772 0.223181 O\n0.293550 0.733203 0.376324 O\n0.435763 0.874732 0.094907 O\n0.361282 0.945812 0.599329 O\n0.230662 0.776209 0.876885 O\n0.237296 0.289279 0.608269 O\n0.247927 0.449736 0.774633 O\n0.563772 0.227217 0.723181 O\n0.449736 0.247927 0.274633 O\n0.725220 0.058049 0.222727 O\n0.776209 0.230662 0.376885 O\n0.765288 0.748895 0.124248 O\n0.643885 0.558528 0.397426 O\n0.558528 0.643885 0.897426 O\n0.748895 0.765288 0.624248 O\n0.759912 0.955564 0.768636 O\n0.955564 0.759912 0.268636 O\n0.945812 0.361282 0.099329 O\n0.874732 0.435763 0.594907 O\n0.733203 0.293550 0.876324 O\n",
"nsites": 44,
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"elements": [
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"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.5580963053851766,
"density_atomic": 0.09167722601706497,
"volume": 479.9447137701326,
"volume_molar": 6.568851416685565,
"formula_full": "Li8 V4 C8 O24",
"formula_reduced": "Li2V(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -336.19865248,
"energy_per_atom": -7.640878465454546,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:17.161000Z",
"spacegroup": 9
},
{
"id": "mp-1106150",
"created_at": "2022-09-04T14:41:16.605387Z",
"structure_string": "Ce1 Mn4 Cu3 O12\n1.0\n-3.716152 -3.716152 3.716152\n-3.716152 3.716152 -3.716152\n3.716152 -3.716152 -3.716152\nCe Mn Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.702436 0.825367 0.527803 O\n0.702436 0.174633 0.877069 O\n0.297564 0.825367 0.122931 O\n0.297564 0.174633 0.472197 O\n0.825367 0.527803 0.702436 O\n0.174633 0.877069 0.702436 O\n0.825367 0.122931 0.297564 O\n0.174633 0.472197 0.297564 O\n0.527803 0.702436 0.825367 O\n0.877069 0.702436 0.174633 O\n0.122931 0.297564 0.825367 O\n0.472197 0.297564 0.174633 O\n",
"nsites": 20,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Ce-Cu-Mn-O",
"density": 6.006265962896251,
"density_atomic": 0.09742930308956906,
"volume": 205.27705080281163,
"volume_molar": 6.181036473661013,
"formula_full": "Ce1 Mn4 Cu3 O12",
"formula_reduced": "CeMn4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -151.94382093,
"energy_per_atom": -7.597191046499999,
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"updated_at": "2021-11-28T01:35:17.208000Z",
"spacegroup": 204
},
{
"id": "mp-755141",
"created_at": "2022-09-04T14:41:16.609729Z",
"structure_string": "Na2 Ho2 O4\n1.0\n-2.304823 2.304823 5.163457\n2.304823 -2.304823 5.163457\n2.304823 2.304823 -5.163457\nNa Ho O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Na\n0.500000 0.500000 0.000000 Ho\n0.250000 0.750000 0.500000 Ho\n0.471496 0.971496 0.500000 O\n0.278504 0.278504 0.000000 O\n0.721496 0.721496 0.000000 O\n0.028504 0.528504 0.500000 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ho-Na-O",
"density": 6.656806180506827,
"density_atomic": 0.07291456223001112,
"volume": 109.71745225273061,
"volume_molar": 8.259174266181537,
"formula_full": "Na2 Ho2 O4",
"formula_reduced": "NaHoO2",
"formula_anonymous": "ABC2",
"energy": -56.92334228,
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"spacegroup": 141
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{
"id": "mp-1272828",
"created_at": "2022-09-04T14:41:16.640005Z",
"structure_string": "Sr4 Mn2 Mo2 O12\n1.0\n-5.596804 -0.011104 -0.000627\n-2.794045 2.816048 -4.092103\n-2.816483 -8.478290 -4.098751\nSr Mn Mo O\n4 2 2 12\ndirect\n0.253607 0.381555 0.123010 Sr\n0.248306 0.866680 0.624745 Sr\n0.752283 0.624136 0.862385 Sr\n0.744378 0.130135 0.386289 Sr\n0.998627 0.500313 0.500146 Mn\n0.999030 0.000228 0.999757 Mn\n0.497056 0.246051 0.749076 Mo\n0.502919 0.754249 0.251696 Mo\n0.743961 0.399637 0.135073 O\n0.746118 0.868126 0.622045 O\n0.265816 0.612251 0.871470 O\n0.254430 0.114591 0.374567 O\n0.203858 0.159863 0.840738 O\n0.222834 0.646604 0.353727 O\n0.778491 0.345353 0.638349 O\n0.790077 0.852876 0.166557 O\n0.690967 0.100462 0.894397 O\n0.713436 0.603261 0.397472 O\n0.274833 0.399265 0.598206 O\n0.318971 0.894367 0.110293 O\n",
"nsites": 20,
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"elements": [
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"density": 5.417770821613771,
"density_atomic": 0.07729320541128135,
"volume": 258.75495644900366,
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"formula_full": "Sr4 Mn2 Mo2 O12",
"formula_reduced": "Sr2MnMoO6",
"formula_anonymous": "ABC2D6",
"energy": -158.42927653,
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"updated_at": "2021-11-28T01:35:18.875000Z",
"spacegroup": 1
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{
"id": "mp-1184579",
"created_at": "2022-09-04T14:41:16.640626Z",
"structure_string": "Hf1 Ti1 Zn2\n1.0\n0.000000 3.231023 3.231023\n3.231023 0.000000 3.231023\n3.231023 3.231023 0.000000\nHf Ti Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.791844669497028,
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"volume": 67.46059142407321,
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"formula_full": "Hf1 Ti1 Zn2",
"formula_reduced": "HfTiZn2",
"formula_anonymous": "ABC2",
"energy": -21.11086368,
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"updated_at": "2021-11-28T01:35:17.638000Z",
"spacegroup": 225
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{
"id": "mp-571405",
"created_at": "2022-09-04T14:41:16.643314Z",
"structure_string": "Nd1 Tl1\n1.0\n3.911875 0.000000 0.000000\n0.000000 3.911875 0.000000\n0.000000 0.000000 3.911875\nNd Tl\n1 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Tl\n",
"nsites": 2,
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"elements": [
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"density": 9.670592687462436,
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"volume": 59.862507807373056,
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"formula_full": "Nd1 Tl1",
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"spacegroup": 221
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{
"id": "mp-1215721",
"created_at": "2022-09-04T14:41:16.685293Z",
"structure_string": "Zn22 Sb2 Ru6\n1.0\n3.452216 -3.972190 0.000000\n3.452216 3.972190 0.000000\n0.000000 0.000000 16.965196\nZn Sb Ru\n22 2 6\ndirect\n0.880814 0.872345 0.835209 Zn\n0.127655 0.119186 0.164791 Zn\n0.880814 0.872345 0.664791 Zn\n0.127655 0.119186 0.335209 Zn\n0.502952 0.497048 0.000000 Zn\n0.502952 0.497048 0.500000 Zn\n0.328679 0.725769 0.876998 Zn\n0.274231 0.671321 0.123002 Zn\n0.328679 0.725769 0.623002 Zn\n0.274231 0.671321 0.376998 Zn\n0.657987 0.247528 0.126581 Zn\n0.752472 0.342013 0.873419 Zn\n0.657987 0.247528 0.373419 Zn\n0.752472 0.342013 0.626581 Zn\n0.000414 0.999586 0.000000 Zn\n0.000414 0.999586 0.500000 Zn\n0.501900 0.001615 0.998897 Zn\n0.998385 0.498100 0.001103 Zn\n0.501900 0.001615 0.501103 Zn\n0.998385 0.498100 0.498897 Zn\n0.568159 0.954906 0.250000 Zn\n0.045094 0.431841 0.750000 Zn\n0.410710 0.069758 0.750000 Sb\n0.930242 0.589290 0.250000 Sb\n0.236674 0.230522 0.888633 Ru\n0.769478 0.763326 0.111367 Ru\n0.236674 0.230522 0.611367 Ru\n0.769478 0.763326 0.388633 Ru\n0.561951 0.579437 0.750000 Ru\n0.420563 0.438049 0.250000 Ru\n",
"nsites": 30,
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"elements": [
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"Sb",
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"density": 8.168950693982257,
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"volume": 465.28264307253335,
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"formula_full": "Zn22 Sb2 Ru6",
"formula_reduced": "Zn11SbRu3",
"formula_anonymous": "AB3C11",
"energy": -96.01702265,
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"spacegroup": 40
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{
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{
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{
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