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{
"id": "mp-1521616",
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{
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"structure_string": "Y6 Mn2 Al2 S14\n1.0\n4.852705 -8.405131 0.000000\n4.852705 8.405131 0.000000\n0.000000 0.000000 6.130002\nY Mn Al S\n6 2 2 14\ndirect\n0.766813 0.144537 0.735105 Y\n0.377724 0.233187 0.735105 Y\n0.855463 0.622276 0.735105 Y\n0.233187 0.855463 0.235105 Y\n0.622276 0.766813 0.235105 Y\n0.144537 0.377724 0.235105 Y\n0.000000 0.000000 0.528494 Mn\n0.000000 0.000000 0.028494 Mn\n0.666667 0.333333 0.160641 Al\n0.333333 0.666667 0.660641 Al\n0.855561 0.099569 0.311356 S\n0.244007 0.144439 0.311356 S\n0.900431 0.755993 0.311356 S\n0.144439 0.900431 0.811356 S\n0.755993 0.855561 0.811356 S\n0.099569 0.244007 0.811356 S\n0.905616 0.422146 0.002742 S\n0.516530 0.094384 0.002742 S\n0.577854 0.483470 0.002742 S\n0.094384 0.577854 0.502742 S\n0.483470 0.905616 0.502742 S\n0.422146 0.516530 0.502742 S\n0.666667 0.333333 0.527307 S\n0.333333 0.666667 0.027307 S\n",
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{
"id": "mp-1225785",
"created_at": "2022-09-04T14:48:13.737009Z",
"structure_string": "Dy2 Fe17 C1 N1\n1.0\n6.437006 0.000000 0.000000\n0.808559 6.407963 0.000000\n0.735517 0.634999 6.438393\nDy Fe C N\n2 17 1 1\ndirect\n0.661883 0.651986 0.660119 Dy\n0.338117 0.348014 0.339881 Dy\n0.903407 0.904389 0.904404 Fe\n0.096593 0.095611 0.095596 Fe\n0.346055 0.852733 0.340646 Fe\n0.850769 0.344567 0.340971 Fe\n0.344136 0.342794 0.852555 Fe\n0.653945 0.147267 0.659354 Fe\n0.149231 0.655433 0.659029 Fe\n0.655864 0.657206 0.147445 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.713407 0.003469 0.284638 Fe\n0.999923 0.281994 0.718066 Fe\n0.294051 0.707542 0.997909 Fe\n0.000077 0.718006 0.281934 Fe\n0.705949 0.292458 0.002091 Fe\n0.286593 0.996531 0.715362 Fe\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 N\n",
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{
"id": "mp-770357",
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"structure_string": "Li8 Al4 Ni4 O16\n1.0\n4.985095 0.000000 0.000000\n0.000000 6.359001 0.000000\n0.000000 0.000000 10.744942\nLi Al Ni O\n8 4 4 16\ndirect\n0.755992 0.004342 0.164986 Li\n0.755933 0.244318 0.917403 Li\n0.755933 0.255682 0.417403 Li\n0.755992 0.495658 0.664986 Li\n0.255992 0.504342 0.335014 Li\n0.255933 0.744318 0.582597 Li\n0.255933 0.755682 0.082597 Li\n0.255992 0.995658 0.835014 Li\n0.261380 0.007329 0.333895 Al\n0.261380 0.492671 0.833895 Al\n0.761380 0.507329 0.166105 Al\n0.761380 0.992671 0.666105 Al\n0.259642 0.242651 0.585811 Ni\n0.259642 0.257349 0.085811 Ni\n0.759642 0.742651 0.914189 Ni\n0.759642 0.757349 0.414189 Ni\n0.119662 0.006485 0.663081 O\n0.156508 0.019330 0.174873 O\n0.159805 0.263050 0.918670 O\n0.634226 0.225291 0.594664 O\n0.634226 0.274709 0.094664 O\n0.159805 0.236950 0.418670 O\n0.156508 0.480670 0.674873 O\n0.119662 0.493515 0.163081 O\n0.619662 0.506485 0.836919 O\n0.656508 0.519330 0.325127 O\n0.659805 0.763050 0.581330 O\n0.134226 0.725291 0.905336 O\n0.134226 0.774709 0.405336 O\n0.659805 0.736950 0.081330 O\n0.656508 0.980670 0.825127 O\n0.619662 0.993515 0.336919 O\n",
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"density": 3.1893727636720794,
"density_atomic": 0.09394714149781938,
"volume": 340.6170692350736,
"volume_molar": 6.41013730060087,
"formula_full": "Li8 Al4 Ni4 O16",
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"spacegroup": 33
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{
"id": "mp-1196527",
"created_at": "2022-09-04T14:48:13.738612Z",
"structure_string": "Ge4 N12 F28\n1.0\n11.653980 0.000000 0.000000\n0.000000 5.941001 0.000000\n0.000000 1.030484 11.039782\nGe N F\n4 12 28\ndirect\n0.500000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.264250 0.966705 0.783467 N\n0.764250 0.033295 0.716533 N\n0.735750 0.033295 0.216533 N\n0.235750 0.966705 0.283467 N\n0.271830 0.464942 0.509421 N\n0.771830 0.535058 0.990579 N\n0.728170 0.535058 0.490579 N\n0.228170 0.464942 0.009421 N\n0.495100 0.575778 0.751937 N\n0.995100 0.424222 0.748063 N\n0.504900 0.424222 0.248063 N\n0.004900 0.575778 0.251937 N\n0.262032 0.743557 0.772147 F\n0.762031 0.256443 0.727853 F\n0.737968 0.256443 0.227853 F\n0.237968 0.743557 0.272147 F\n0.352748 0.969194 0.529045 F\n0.852748 0.030806 0.970955 F\n0.647252 0.030806 0.470955 F\n0.147252 0.969194 0.029045 F\n0.881751 0.991616 0.682174 F\n0.381751 0.008384 0.817826 F\n0.118249 0.008384 0.317826 F\n0.618249 0.991616 0.182174 F\n0.097793 0.157947 0.577483 F\n0.597793 0.842053 0.922517 F\n0.902207 0.842053 0.422517 F\n0.402207 0.157947 0.077483 F\n0.444167 0.278524 0.326270 F\n0.944167 0.721476 0.173730 F\n0.555833 0.721476 0.673730 F\n0.055833 0.278524 0.826270 F\n0.930083 0.248620 0.443539 F\n0.430083 0.751380 0.056461 F\n0.069917 0.751380 0.556461 F\n0.569917 0.248620 0.943539 F\n0.505826 0.224504 0.591605 F\n0.005826 0.775496 0.908395 F\n0.494174 0.775496 0.408395 F\n0.994174 0.224504 0.091605 F\n",
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"formula_full": "Ge4 N12 F28",
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{
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"structure_string": "Ba1 La1 Cu1 Ru1 O6\n1.0\n-2.757241 2.757241 4.301813\n2.757241 -2.757241 4.301813\n2.757241 2.757241 -4.301813\nBa La Cu Ru O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 La\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Ru\n0.482105 0.982105 0.500000 O\n0.471990 0.478065 0.396929 O\n0.521935 0.918864 0.993926 O\n0.017895 0.517895 0.500000 O\n0.924939 0.528010 0.006074 O\n0.081136 0.075061 0.603071 O\n",
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"formula_full": "Ba1 La1 Cu1 Ru1 O6",
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{
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"structure_string": "Eu1 Zn1 Ge1\n1.0\n2.147825 -3.720141 0.000000\n2.147825 3.720141 0.000000\n0.000000 0.000000 4.463422\nEu Zn Ge\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Eu\n0.666667 0.333333 0.500000 Zn\n0.000000 0.000000 0.500000 Ge\n",
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{
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"structure_string": "Ce1 P2 Pd2\n1.0\n-2.062337 2.062337 5.039789\n2.062337 -2.062337 5.039789\n2.062337 2.062337 -5.039789\nCe P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.388935 0.388935 0.000000 P\n0.611065 0.611065 0.000000 P\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
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{
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"created_at": "2022-09-04T14:48:16.581367Z",
"structure_string": "Na6 Li2 Mo4 O28\n1.0\n4.156459 7.102237 0.000000\n-4.156459 7.102237 0.000000\n0.000000 4.759758 10.119254\nNa Li Mo O\n6 2 4 28\ndirect\n0.452655 0.488301 0.539798 Na\n0.488301 0.452655 0.039798 Na\n0.675739 0.951035 0.538095 Na\n0.951035 0.675739 0.038095 Na\n0.995329 0.176145 0.538148 Na\n0.176145 0.995329 0.038148 Na\n0.958434 0.457833 0.783540 Li\n0.457833 0.958434 0.283540 Li\n0.304559 0.800339 0.753033 Mo\n0.800339 0.304559 0.253033 Mo\n0.077140 0.579956 0.422620 Mo\n0.579956 0.077140 0.922620 Mo\n0.242802 0.744600 0.930834 O\n0.744600 0.242802 0.430834 O\n0.560121 0.722106 0.691687 O\n0.722106 0.560121 0.191687 O\n0.192672 0.055507 0.687001 O\n0.055507 0.192672 0.187001 O\n0.226428 0.681468 0.692170 O\n0.681468 0.226428 0.192170 O\n0.278513 0.646784 0.370959 O\n0.646784 0.278513 0.870959 O\n0.142905 0.367503 0.370647 O\n0.367503 0.142905 0.870647 O\n0.863159 0.777401 0.371330 O\n0.777401 0.863159 0.871330 O\n0.020284 0.520824 0.595022 O\n0.520824 0.020284 0.095022 O\n0.699968 0.632427 0.883445 O\n0.632427 0.699968 0.383445 O\n0.139321 0.443526 0.880133 O\n0.443526 0.139321 0.380133 O\n0.935037 0.200009 0.886632 O\n0.200009 0.935037 0.386632 O\n0.418807 0.186470 0.644133 O\n0.186470 0.418807 0.144133 O\n0.693486 0.391748 0.647336 O\n0.391748 0.693486 0.147336 O\n0.890148 0.929111 0.647336 O\n0.929111 0.890148 0.147336 O\n",
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"formula_full": "Na6 Li2 Mo4 O28",
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{
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"structure_string": "Ce3 Sn3 Rh3\n1.0\n3.748006 -6.491737 0.000000\n3.748006 6.491737 0.000000\n0.000000 0.000000 4.081929\nCe Sn Rh\n3 3 3\ndirect\n0.000000 0.413826 0.000000 Ce\n0.586174 0.586174 0.000000 Ce\n0.413826 0.000000 0.000000 Ce\n0.252768 0.252768 0.500000 Sn\n0.000000 0.747232 0.500000 Sn\n0.747232 0.000000 0.500000 Sn\n0.666667 0.333333 0.500000 Rh\n0.333333 0.666667 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n",
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"formula_full": "Ce3 Sn3 Rh3",
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{
"id": "mp-974368",
"created_at": "2022-09-04T14:48:12.741209Z",
"structure_string": "Rh3 Pb1\n1.0\n-2.052391 2.052391 3.881267\n2.052391 -2.052391 3.881267\n2.052391 2.052391 -3.881267\nRh Pb\n3 1\ndirect\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rh",
"Pb"
],
"chemical_system": "Pb-Rh",
"density": 13.100105734041282,
"density_atomic": 0.061165464355989886,
"volume": 65.39638081907708,
"volume_molar": 9.845655262176155,
"formula_full": "Rh3 Pb1",
"formula_reduced": "Rh3Pb",
"formula_anonymous": "AB3",
"energy": -25.5465907,
"energy_per_atom": -6.386647675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.5465907,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8020063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.084000Z",
"spacegroup": 139
},
{
"id": "mp-762413",
"created_at": "2022-09-04T14:48:16.411460Z",
"structure_string": "Li6 Cr2 Si2 O10\n1.0\n5.097179 0.000000 0.000000\n1.627402 5.496844 0.000000\n1.508023 1.092992 5.965054\nLi Cr Si O\n6 2 2 10\ndirect\n0.510912 0.243197 0.994474 Li\n0.297377 0.447615 0.400833 Li\n0.313764 0.948591 0.396181 Li\n0.686236 0.051409 0.603819 Li\n0.702623 0.552385 0.599167 Li\n0.489088 0.756803 0.005526 Li\n0.900216 0.345210 0.213452 Cr\n0.099784 0.654790 0.786548 Cr\n0.897544 0.848945 0.215358 Si\n0.102456 0.151055 0.784642 Si\n0.644963 0.119878 0.282964 O\n0.648043 0.667865 0.280853 O\n0.157489 0.045077 0.094351 O\n0.000911 0.757661 0.475124 O\n0.159619 0.578296 0.107378 O\n0.840381 0.421704 0.892622 O\n0.999089 0.242339 0.524876 O\n0.842511 0.954923 0.905649 O\n0.351957 0.332135 0.719147 O\n0.355037 0.880122 0.717036 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 3.5947097078030565,
"density_atomic": 0.11966642561043968,
"volume": 167.1312558888297,
"volume_molar": 5.032439741790556,
"formula_full": "Li6 Cr2 Si2 O10",
"formula_reduced": "Li3CrSiO5",
"formula_anonymous": "ABC3D5",
"energy": -143.01249855,
"energy_per_atom": -7.1506249275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.14449855,
"band_gap": 2.678,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.000393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.842000Z",
"spacegroup": 2
}
]
}