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{
"id": "mp-1301849",
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"structure_string": "Ca4 Mn8 O16\n1.0\n3.152619 5.459450 -0.000497\n2.963724 -1.711617 10.147155\n6.346072 -0.023650 -0.138180\nCa Mn O\n4 8 16\ndirect\n0.016375 0.011075 0.967532 Ca\n0.516507 0.511290 0.967411 Ca\n0.936415 0.311323 0.127113 Ca\n0.436090 0.811114 0.127709 Ca\n0.437261 0.314403 0.620859 Mn\n0.936344 0.813486 0.621832 Mn\n0.686044 0.060472 0.627614 Mn\n0.185927 0.560756 0.628229 Mn\n0.942325 0.314494 0.620647 Mn\n0.441747 0.813495 0.621960 Mn\n0.859165 0.612643 0.281725 Mn\n0.359653 0.113597 0.280420 Mn\n0.561676 0.166205 0.875074 O\n0.062549 0.665648 0.874511 O\n0.303752 0.457640 0.393257 O\n0.803861 0.957062 0.392916 O\n0.558364 0.182494 0.429039 O\n0.059320 0.682275 0.430803 O\n0.777387 0.409471 0.445362 O\n0.277671 0.910698 0.444634 O\n0.012334 0.182589 0.429246 O\n0.509929 0.682330 0.430776 O\n0.877831 0.440209 0.815756 O\n0.376838 0.939641 0.816556 O\n0.101016 0.222891 0.797770 O\n0.600693 0.722646 0.798544 O\n0.306505 0.440233 0.815956 O\n0.806414 0.939821 0.816760 O\n",
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{
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"structure_string": "Mn4 O4\n1.0\n-1.733344 -3.003434 -0.000003\n-5.111075 2.952070 -0.000013\n-0.000013 0.000002 -5.454520\nMn O\n4 4\ndirect\n0.499904 0.829600 0.498417 Mn\n0.500095 0.170395 0.998430 Mn\n0.999782 0.329531 0.498371 Mn\n0.000219 0.670479 0.998363 Mn\n0.000054 0.334426 0.115148 O\n0.500086 0.834389 0.115200 O\n0.499915 0.165608 0.615203 O\n0.999947 0.665573 0.615147 O\n",
"nsites": 8,
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"formula_full": "Mn4 O4",
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"updated_at": "2021-11-28T01:40:02.590000Z",
"spacegroup": 186
},
{
"id": "mp-1211407",
"created_at": "2022-09-04T14:48:15.041468Z",
"structure_string": "La6 Ni6 Bi8\n1.0\n-4.985519 4.985519 4.985519\n4.985519 -4.985519 4.985519\n4.985519 4.985519 -4.985519\nLa Ni Bi\n6 6 8\ndirect\n0.125000 0.875000 0.250000 La\n0.375000 0.625000 0.750000 La\n0.875000 0.250000 0.125000 La\n0.625000 0.750000 0.375000 La\n0.250000 0.125000 0.875000 La\n0.750000 0.375000 0.625000 La\n0.625000 0.375000 0.250000 Ni\n0.875000 0.125000 0.750000 Ni\n0.375000 0.250000 0.625000 Ni\n0.125000 0.750000 0.875000 Ni\n0.250000 0.625000 0.375000 Ni\n0.750000 0.875000 0.125000 Ni\n0.344123 0.344123 0.344123 Bi\n0.155877 0.500000 0.000000 Bi\n0.000000 0.155877 0.500000 Bi\n0.844123 0.844123 0.844123 Bi\n0.500000 0.000000 0.155877 Bi\n0.655877 0.500000 0.000000 Bi\n0.500000 0.000000 0.655877 Bi\n0.000000 0.655877 0.500000 Bi\n",
"nsites": 20,
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"elements": [
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"density": 9.572702338816779,
"density_atomic": 0.04034956687355293,
"volume": 495.66826981503425,
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"formula_full": "La6 Ni6 Bi8",
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"energy": -108.28111609,
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"updated_at": "2021-11-28T01:40:02.639000Z",
"spacegroup": 220
},
{
"id": "mp-753239",
"created_at": "2022-09-04T14:48:16.421198Z",
"structure_string": "Li2 Sn2 P2 H2 O10\n1.0\n5.925812 -0.108485 0.093093\n-2.437245 7.757407 0.206424\n-0.667920 -1.982073 4.731439\nLi Sn P H O\n2 2 2 2 10\ndirect\n0.399116 0.824072 0.749908 Li\n0.600884 0.175928 0.250092 Li\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.354629 0.220263 0.649675 P\n0.645371 0.779737 0.350325 P\n0.047911 0.300209 0.372323 H\n0.952089 0.699791 0.627677 H\n0.065148 0.760681 0.819913 O\n0.216485 0.352911 0.677270 O\n0.376337 0.691396 0.356729 O\n0.240872 0.049644 0.362733 O\n0.336107 0.135947 0.889735 O\n0.663893 0.864053 0.110265 O\n0.759128 0.950356 0.637267 O\n0.623663 0.308604 0.643271 O\n0.783515 0.647089 0.322730 O\n0.934852 0.239319 0.180087 O\n",
"nsites": 18,
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"elements": [
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"density": 3.5934237123363033,
"density_atomic": 0.08195984301718474,
"volume": 219.61974715136887,
"volume_molar": 7.3476723945619575,
"formula_full": "Li2 Sn2 P2 H2 O10",
"formula_reduced": "LiSnPHO5",
"formula_anonymous": "ABCDE5",
"energy": -119.26107679,
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"updated_at": "2021-11-28T01:40:02.678000Z",
"spacegroup": 2
},
{
"id": "mp-754085",
"created_at": "2022-09-04T14:48:31.179283Z",
"structure_string": "Li4 Bi2 S4\n1.0\n3.997843 0.000000 0.000000\n0.000000 4.026448 0.000000\n0.000000 0.000000 13.499547\nLi Bi S\n4 2 4\ndirect\n0.429055 0.500000 0.242907 Li\n0.070945 0.000000 0.742907 Li\n0.929055 0.000000 0.257093 Li\n0.570945 0.500000 0.757093 Li\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.431662 0.000000 0.352965 S\n0.068338 0.500000 0.852965 S\n0.931662 0.500000 0.147035 S\n0.568338 0.000000 0.647035 S\n",
"nsites": 10,
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"elements": [
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"S"
],
"chemical_system": "Bi-Li-S",
"density": 4.386139744477713,
"density_atomic": 0.04601855474814546,
"volume": 217.30365185801492,
"volume_molar": 13.086331791510014,
"formula_full": "Li4 Bi2 S4",
"formula_reduced": "Li2BiS2",
"formula_anonymous": "AB2C2",
"energy": -42.22067175,
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"updated_at": "2021-11-28T01:40:02.685000Z",
"spacegroup": 58
},
{
"id": "mp-1333042",
"created_at": "2022-09-04T14:48:31.736557Z",
"structure_string": "Mg4 Cu2 W2 O12\n1.0\n5.175746 0.000000 0.000000\n0.000000 5.001219 0.000000\n0.000000 4.851618 8.527565\nMg Cu W O\n4 2 2 12\ndirect\n0.051994 0.294410 0.732203 Mg\n0.551994 0.705590 0.767797 Mg\n0.948006 0.705590 0.267797 Mg\n0.448006 0.294410 0.232203 Mg\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.289708 0.700777 0.608877 O\n0.789708 0.299223 0.891123 O\n0.710292 0.299223 0.391123 O\n0.210292 0.700777 0.108877 O\n0.200873 0.361301 0.447653 O\n0.700873 0.638699 0.052347 O\n0.799127 0.638699 0.552347 O\n0.299127 0.361301 0.947653 O\n0.392559 0.038479 0.802759 O\n0.892559 0.961521 0.697241 O\n0.107441 0.038479 0.302759 O\n0.607441 0.961521 0.197241 O\n",
"nsites": 20,
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"elements": [
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"W",
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],
"chemical_system": "Cu-Mg-O-W",
"density": 5.897702670624808,
"density_atomic": 0.09060582719308936,
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"formula_full": "Mg4 Cu2 W2 O12",
"formula_reduced": "Mg2CuWO6",
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"spacegroup": 14
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{
"id": "mp-1111965",
"created_at": "2022-09-04T14:48:14.214544Z",
"structure_string": "Cs2 Rb1 Ir1 F6\n1.0\n0.000000 4.724682 4.724682\n4.724682 0.000000 4.724682\n4.724682 4.724682 0.000000\nCs Rb Ir F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ir\n0.783659 0.216341 0.216341 F\n0.216341 0.216341 0.783659 F\n0.216341 0.783659 0.783659 F\n0.216341 0.783659 0.216341 F\n0.783659 0.216341 0.783659 F\n0.783659 0.783659 0.216341 F\n",
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"volume": 210.93456182430106,
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"formula_full": "Cs2 Rb1 Ir1 F6",
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{
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{
"id": "mp-23800",
"created_at": "2022-09-04T14:48:30.632063Z",
"structure_string": "K16 H16 S16 O64\n1.0\n8.477323 0.000000 0.000000\n0.000000 10.023381 0.000000\n0.000000 0.000000 19.381962\nK H S O\n16 16 16 64\ndirect\n0.123435 0.318012 0.381093 K\n0.623435 0.181988 0.618907 K\n0.876565 0.818012 0.118907 K\n0.376565 0.681988 0.881093 K\n0.876565 0.681988 0.618907 K\n0.376565 0.818012 0.381093 K\n0.123435 0.181988 0.881093 K\n0.623435 0.318012 0.118907 K\n0.616462 0.180254 0.375359 K\n0.116462 0.319746 0.624641 K\n0.383538 0.680254 0.124641 K\n0.883538 0.819746 0.875359 K\n0.383538 0.819746 0.624641 K\n0.883538 0.680254 0.375359 K\n0.616462 0.319746 0.875359 K\n0.116462 0.180254 0.124641 K\n0.769693 0.063375 0.224663 H\n0.269693 0.436625 0.775337 H\n0.230307 0.563375 0.275337 H\n0.730307 0.936625 0.724663 H\n0.230307 0.936625 0.775337 H\n0.730307 0.563375 0.224663 H\n0.769693 0.436625 0.724663 H\n0.269693 0.063375 0.275337 H\n0.910176 0.097918 0.498685 H\n0.410176 0.402082 0.501315 H\n0.089824 0.597918 0.001315 H\n0.589824 0.902082 0.998685 H\n0.089824 0.902082 0.501315 H\n0.589824 0.597918 0.498685 H\n0.910176 0.402082 0.998685 H\n0.410176 0.097918 0.001315 H\n0.516674 0.018911 0.206483 S\n0.016674 0.481089 0.793517 S\n0.483326 0.518911 0.293517 S\n0.983326 0.981089 0.706483 S\n0.483326 0.981089 0.793517 S\n0.983326 0.518911 0.206483 S\n0.516674 0.481089 0.706483 S\n0.016674 0.018911 0.293517 S\n0.756211 0.922230 0.497155 S\n0.256211 0.577770 0.502845 S\n0.243789 0.422230 0.002845 S\n0.743789 0.077770 0.997155 S\n0.243789 0.077770 0.502845 S\n0.743789 0.422230 0.497155 S\n0.756211 0.577770 0.997155 S\n0.256211 0.922230 0.002845 S\n0.578110 0.892861 0.179997 O\n0.078110 0.607139 0.820003 O\n0.421890 0.392861 0.320003 O\n0.921890 0.107139 0.679997 O\n0.421890 0.107139 0.820003 O\n0.921890 0.392861 0.179997 O\n0.578110 0.607139 0.679997 O\n0.078110 0.892861 0.320003 O\n0.421192 0.096560 0.158475 O\n0.921192 0.403440 0.841525 O\n0.578808 0.596560 0.341525 O\n0.078808 0.903440 0.658475 O\n0.578808 0.903440 0.841525 O\n0.078808 0.596560 0.158475 O\n0.421192 0.403440 0.658475 O\n0.921192 0.096560 0.341525 O\n0.434878 0.001720 0.274226 O\n0.934878 0.498279 0.725774 O\n0.565122 0.501721 0.225774 O\n0.065122 0.998279 0.774226 O\n0.565122 0.998279 0.725774 O\n0.065122 0.501721 0.274226 O\n0.434878 0.498279 0.774226 O\n0.934878 0.001720 0.225774 O\n0.663189 0.113485 0.223211 O\n0.163189 0.386515 0.776789 O\n0.336811 0.613485 0.276789 O\n0.836811 0.886515 0.723211 O\n0.336811 0.886515 0.776789 O\n0.836811 0.613485 0.223211 O\n0.663189 0.386515 0.723211 O\n0.163189 0.113485 0.276789 O\n0.666792 0.899142 0.433794 O\n0.166792 0.600858 0.566206 O\n0.333208 0.399142 0.066206 O\n0.833208 0.100858 0.933794 O\n0.333208 0.100858 0.566206 O\n0.833208 0.399142 0.433794 O\n0.666792 0.600858 0.933794 O\n0.166792 0.899142 0.066206 O\n0.667733 0.895338 0.560430 O\n0.167733 0.604662 0.439570 O\n0.332267 0.395338 0.939570 O\n0.832267 0.104662 0.060430 O\n0.332267 0.104662 0.439570 O\n0.832267 0.395338 0.560430 O\n0.667733 0.604662 0.060430 O\n0.167733 0.895338 0.939570 O\n0.911251 0.853932 0.496233 O\n0.411251 0.646068 0.503767 O\n0.088749 0.353932 0.003767 O\n0.588749 0.146068 0.996233 O\n0.088749 0.146068 0.503767 O\n0.588749 0.353932 0.496233 O\n0.911251 0.646068 0.996233 O\n0.411251 0.853932 0.003767 O\n0.792203 0.079114 0.498792 O\n0.292203 0.420886 0.501208 O\n0.207797 0.579114 0.001208 O\n0.707797 0.920886 0.998792 O\n0.207797 0.920886 0.501208 O\n0.707797 0.579114 0.498792 O\n0.792203 0.420886 0.998792 O\n0.292203 0.079114 0.001208 O\n",
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{
"id": "mp-552806",
"created_at": "2022-09-04T14:48:31.708147Z",
"structure_string": "Ba2 Bi2 Cl2 O4\n1.0\n2.997008 -6.695921 0.000000\n2.997008 6.695921 0.000000\n0.000000 0.000000 5.783930\nBa Bi Cl O\n2 2 2 4\ndirect\n0.617443 0.382557 0.750000 Ba\n0.382557 0.617443 0.250000 Ba\n0.925932 0.074068 0.750000 Bi\n0.074068 0.925932 0.250000 Bi\n0.254142 0.745858 0.750000 Cl\n0.745858 0.254142 0.250000 Cl\n0.772374 0.772374 0.500000 O\n0.227626 0.227626 0.500000 O\n0.772374 0.772374 0.000000 O\n0.227626 0.227626 0.000000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Bi",
"Cl",
"O"
],
"chemical_system": "Ba-Bi-Cl-O",
"density": 5.919370303186048,
"density_atomic": 0.043077327572014344,
"volume": 232.14067732689642,
"volume_molar": 13.979838349843108,
"formula_full": "Ba2 Bi2 Cl2 O4",
"formula_reduced": "BaBiClO2",
"formula_anonymous": "ABCD2",
"energy": -59.19708493,
"energy_per_atom": -5.919708493,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.22108493,
"band_gap": 3.1774,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007578,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:02.792000Z",
"spacegroup": 63
},
{
"id": "mp-1222102",
"created_at": "2022-09-04T14:48:19.575508Z",
"structure_string": "Mn12 Si1 P3\n1.0\n4.482619 0.000000 0.000000\n2.218404 6.318606 0.000000\n2.208939 0.013190 6.380597\nMn Si P\n12 1 3\ndirect\n0.640718 0.382480 0.323172 Mn\n0.333261 0.617044 0.674672 Mn\n0.044075 0.321961 0.619280 Mn\n0.979336 0.680605 0.388235 Mn\n0.589720 0.391836 0.948623 Mn\n0.923479 0.612456 0.049169 Mn\n0.462624 0.952376 0.608062 Mn\n0.018585 0.043873 0.395340 Mn\n0.142526 0.185413 0.972501 Mn\n0.306717 0.810884 0.024435 Mn\n0.879147 0.977659 0.815493 Mn\n0.676165 0.024699 0.180968 Mn\n0.202716 0.335024 0.251611 Si\n0.783993 0.662342 0.748118 P\n0.549896 0.252449 0.663443 P\n0.467044 0.748899 0.336878 P\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Si",
"P"
],
"chemical_system": "Mn-P-Si",
"density": 7.169285469220914,
"density_atomic": 0.08853307814534633,
"volume": 180.72341248242284,
"volume_molar": 6.802136428729321,
"formula_full": "Mn12 Si1 P3",
"formula_reduced": "Mn12SiP3",
"formula_anonymous": "AB3C12",
"energy": -136.66445186,
"energy_per_atom": -8.54152824125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.66445186,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:40:02.804000Z",
"spacegroup": 1
},
{
"id": "mp-641595",
"created_at": "2022-09-04T14:48:15.844743Z",
"structure_string": "Fe21 W2 C6\n1.0\n6.415245 -0.000559 3.703601\n2.138001 6.047342 3.703406\n-0.000172 -0.000360 7.407499\nFe W C\n21 2 6\ndirect\n0.616393 0.616354 0.150933 Fe\n0.383664 0.383678 0.383633 Fe\n0.661725 0.999974 0.338283 Fe\n0.999962 0.999995 0.338284 Fe\n0.338298 0.999982 0.661714 Fe\n0.338312 0.000002 0.999947 Fe\n0.999999 0.338294 0.000004 Fe\n0.661727 0.000005 0.000015 Fe\n0.000010 0.338235 0.661723 Fe\n0.338292 0.661753 0.999939 Fe\n0.616355 0.150966 0.616381 Fe\n0.999984 0.661725 0.000009 Fe\n0.616364 0.616305 0.616371 Fe\n0.150916 0.616335 0.616418 Fe\n0.000013 0.000013 0.999990 Fe\n0.000019 0.000004 0.661738 Fe\n0.383692 0.848995 0.383632 Fe\n0.849031 0.383686 0.383628 Fe\n0.661722 0.338240 0.000005 Fe\n0.999935 0.661763 0.338279 Fe\n0.383648 0.383663 0.849036 Fe\n0.249964 0.250031 0.249967 W\n0.749981 0.749980 0.750051 W\n0.280280 0.719721 0.280286 C\n0.280282 0.280213 0.719739 C\n0.280261 0.719788 0.719732 C\n0.719721 0.280250 0.280283 C\n0.719741 0.719768 0.280263 C\n0.719711 0.280280 0.719717 C\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Fe",
"W",
"C"
],
"chemical_system": "C-Fe-W",
"density": 9.316841670041041,
"density_atomic": 0.10090688532086253,
"volume": 287.393669002726,
"volume_molar": 5.968017683680223,
"formula_full": "Fe21 W2 C6",
"formula_reduced": "Fe21(WC3)2",
"formula_anonymous": "A2B6C21",
"energy": -258.20900965,
"energy_per_atom": -8.903758953448275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.20900965,
"band_gap": 0.0,
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"total_magnetization": 30.2319117,
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"updated_at": "2021-11-28T01:40:02.840000Z",
"spacegroup": 225
}
]
}