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{
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"results": [
{
"id": "mp-755268",
"created_at": "2022-09-04T14:46:01.072652Z",
"structure_string": "V6 O7 F5\n1.0\n3.283570 4.530873 0.000000\n-3.283570 4.530873 0.000000\n0.000000 2.591113 6.886237\nV O F\n6 7 5\ndirect\n0.306982 0.306982 0.171941 V\n0.662601 0.662601 0.331952 V\n0.347008 0.347008 0.684198 V\n0.695715 0.695715 0.808528 V\n0.007885 0.007885 0.493314 V\n0.996433 0.996433 0.995727 V\n0.956339 0.360812 0.338025 O\n0.646384 0.036661 0.664338 O\n0.764634 0.764634 0.027958 O\n0.218982 0.218982 0.970872 O\n0.570830 0.570830 0.646957 O\n0.360812 0.956339 0.338025 O\n0.036661 0.646384 0.664338 O\n0.426918 0.426918 0.369472 F\n0.110790 0.110790 0.700244 F\n0.898702 0.898702 0.291605 F\n0.690730 0.301591 0.001253 F\n0.301591 0.690730 0.001253 F\n",
"nsites": 18,
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"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.154499975240581,
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"volume": 204.89913708475618,
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"formula_full": "V6 O7 F5",
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"updated_at": "2021-11-28T01:37:15.215000Z",
"spacegroup": 8
},
{
"id": "mp-768495",
"created_at": "2022-09-04T14:40:38.041166Z",
"structure_string": "Li6 Mn12 P12 O48\n1.0\n9.813850 7.880627 -0.349688\n-3.637076 8.305223 0.167113\n3.068572 -1.192486 7.937844\nLi Mn P O\n6 12 12 48\ndirect\n0.121452 0.870437 0.011304 Li\n0.237783 0.262989 0.493827 Li\n0.392399 0.618439 0.991860 Li\n0.501331 0.997854 0.497830 Li\n0.762297 0.737495 0.508552 Li\n0.863310 0.141234 0.988324 Li\n0.039622 0.897222 0.615883 Mn\n0.232548 0.487901 0.277200 Mn\n0.130085 0.487523 0.933403 Mn\n0.369007 0.014410 0.064457 Mn\n0.461945 0.601579 0.379669 Mn\n0.261697 0.011448 0.723618 Mn\n0.737323 0.989860 0.274736 Mn\n0.541715 0.395163 0.613971 Mn\n0.629544 0.990759 0.934344 Mn\n0.870346 0.516167 0.067219 Mn\n0.763877 0.508421 0.732087 Mn\n0.960269 0.103028 0.382962 Mn\n0.109203 0.227287 0.125958 P\n0.249337 0.871733 0.340196 P\n0.020862 0.265675 0.704581 P\n0.254142 0.625014 0.659170 P\n0.604732 0.739559 0.128646 P\n0.479136 0.230163 0.292779 P\n0.521008 0.769578 0.706862 P\n0.393127 0.267729 0.870369 P\n0.749240 0.377398 0.342595 P\n0.978580 0.734309 0.296070 P\n0.752216 0.120678 0.655297 P\n0.889669 0.771935 0.874840 P\n0.043102 0.351563 0.052726 O\n0.116404 0.924555 0.405438 O\n0.097319 0.635293 0.174372 O\n0.033109 0.123699 0.172575 O\n0.278349 0.880488 0.159941 O\n0.006007 0.257745 0.527194 O\n0.152999 0.307162 0.271515 O\n0.294363 0.981925 0.463007 O\n0.284697 0.389618 0.004326 O\n0.201200 0.805050 0.669783 O\n0.297899 0.690931 0.326778 O\n0.212751 0.510104 0.536872 O\n0.118837 0.337790 0.722197 O\n0.546885 0.860244 0.040848 O\n0.061932 0.098934 0.736435 O\n0.222668 0.621203 0.841246 O\n0.518243 0.653108 0.175326 O\n0.431373 0.398469 0.271763 O\n0.402047 0.863912 0.829051 O\n0.386660 0.578173 0.597481 O\n0.384843 0.149671 0.277166 O\n0.504199 0.767442 0.530231 O\n0.634058 0.835387 0.283474 O\n0.787395 0.900512 0.015990 O\n0.212709 0.099984 0.984893 O\n0.363050 0.168816 0.718220 O\n0.497308 0.231064 0.469395 O\n0.614279 0.851749 0.724222 O\n0.615917 0.422228 0.399798 O\n0.597709 0.132931 0.171325 O\n0.566382 0.602044 0.733145 O\n0.464043 0.374987 0.821759 O\n0.786940 0.385183 0.164254 O\n0.937865 0.899716 0.261751 O\n0.457939 0.150204 0.952652 O\n0.881496 0.660350 0.278155 O\n0.786606 0.490785 0.472657 O\n0.700900 0.301107 0.671044 O\n0.800082 0.195520 0.327750 O\n0.714318 0.616355 0.001143 O\n0.707434 0.011701 0.530212 O\n0.846268 0.690690 0.730195 O\n0.993081 0.742489 0.473647 O\n0.731356 0.096208 0.828059 O\n0.970296 0.869322 0.828093 O\n0.902669 0.364610 0.828218 O\n0.885181 0.073347 0.588450 O\n0.953766 0.645382 0.951149 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.442213956339475,
"density_atomic": 0.08784835836339185,
"volume": 887.8936550794346,
"volume_molar": 6.855154577947748,
"formula_full": "Li6 Mn12 P12 O48",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -619.8945567899999,
"energy_per_atom": -7.947366112692307,
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"decomposes_to": null,
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"energy_uncorrected": -566.90255679,
"band_gap": 0.0,
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"total_magnetization": 53.9977979,
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"updated_at": "2021-11-28T01:35:04.928000Z",
"spacegroup": 1
},
{
"id": "mp-777467",
"created_at": "2022-09-04T14:47:57.966591Z",
"structure_string": "Li6 Mn12 B12 O36\n1.0\n5.349453 0.000000 0.000000\n-0.350982 10.266055 0.000000\n-2.626332 -0.228583 13.680281\nLi Mn B O\n6 12 12 36\ndirect\n0.148117 0.080319 0.002003 Li\n0.446784 0.669655 0.669985 Li\n0.479729 0.184664 0.658769 Li\n0.803915 0.678544 0.341442 Li\n0.791601 0.157926 0.323346 Li\n0.868973 0.413115 0.008863 Li\n0.057600 0.133705 0.769713 Mn\n0.296843 0.876754 0.874510 Mn\n0.055367 0.385986 0.432222 Mn\n0.256520 0.630865 0.212507 Mn\n0.621013 0.632005 0.907556 Mn\n0.365622 0.130232 0.453346 Mn\n0.624046 0.888389 0.569084 Mn\n0.399542 0.367397 0.117150 Mn\n0.751775 0.382988 0.786010 Mn\n0.902414 0.632870 0.544338 Mn\n0.710318 0.116359 0.099402 Mn\n0.957534 0.877509 0.219377 Mn\n0.050378 0.629205 0.772869 B\n0.062291 0.876915 0.451292 B\n0.284514 0.378608 0.891161 B\n0.373009 0.638539 0.442430 B\n0.273682 0.116691 0.225010 B\n0.624639 0.130901 0.879915 B\n0.395518 0.873457 0.104455 B\n0.732698 0.870407 0.795073 B\n0.608670 0.378890 0.551288 B\n0.740477 0.622047 0.126219 B\n0.940471 0.134693 0.549267 B\n0.933809 0.368901 0.210074 B\n0.125692 0.340785 0.803171 O\n0.197849 0.377350 0.976531 O\n0.220656 0.686897 0.852332 O\n0.103904 0.628574 0.681991 O\n0.994952 0.166598 0.457522 O\n0.126259 0.135591 0.629858 O\n0.118016 0.596958 0.442082 O\n0.016816 0.067113 0.217409 O\n0.379576 0.073219 0.872097 O\n0.295146 0.946278 0.473812 O\n0.153276 0.444176 0.202795 O\n0.539393 0.419839 0.889388 O\n0.302171 0.817935 0.184031 O\n0.653903 0.835089 0.882362 O\n0.243184 0.899129 0.018565 O\n0.577733 0.846217 0.707572 O\n0.433352 0.318814 0.473176 O\n0.577857 0.365573 0.644285 O\n0.525861 0.672972 0.534374 O\n0.462946 0.641995 0.358440 O\n0.342358 0.157676 0.137477 O\n0.678713 0.190036 0.793467 O\n0.432307 0.122734 0.312654 O\n0.800677 0.131027 0.962859 O\n0.819274 0.572787 0.792483 O\n0.506660 0.572878 0.138587 O\n0.686701 0.098351 0.555056 O\n0.970034 0.932842 0.802047 O\n0.652024 0.913010 0.120256 O\n0.811248 0.449471 0.524163 O\n0.968339 0.821230 0.530621 O\n0.929737 0.860399 0.359511 O\n0.785393 0.322326 0.121805 O\n0.870142 0.338159 0.296087 O\n0.893603 0.682689 0.211788 O\n0.831295 0.604614 0.043748 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1089642267685638,
"density_atomic": 0.08784882450034544,
"volume": 751.2906447568969,
"volume_molar": 6.855118203632104,
"formula_full": "Li6 Mn12 B12 O36",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -539.8069688,
"energy_per_atom": -8.178893466666667,
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"band_gap": 0.4484000000000001,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:24.925000Z",
"spacegroup": 1
},
{
"id": "mp-1207744",
"created_at": "2022-09-04T14:42:44.819809Z",
"structure_string": "Y4 Mn4 Cr4 O20\n1.0\n5.816924 0.000000 0.000000\n0.000000 7.250476 0.000000\n0.000000 0.000000 8.636661\nY Mn Cr O\n4 4 4 20\ndirect\n0.500000 0.361524 0.326869 Y\n0.500000 0.638476 0.673131 Y\n0.500000 0.138476 0.826869 Y\n0.500000 0.861524 0.173131 Y\n0.000000 0.093627 0.149558 Mn\n0.000000 0.906373 0.850442 Mn\n0.000000 0.406373 0.649558 Mn\n0.000000 0.593627 0.350442 Mn\n0.248456 0.000000 0.500000 Cr\n0.751544 0.000000 0.500000 Cr\n0.751544 0.500000 0.000000 Cr\n0.248456 0.500000 0.000000 Cr\n0.000000 0.352865 0.077897 O\n0.000000 0.647135 0.922103 O\n0.000000 0.147135 0.577897 O\n0.000000 0.852865 0.422103 O\n0.500000 0.332029 0.055248 O\n0.500000 0.667971 0.944752 O\n0.500000 0.167971 0.555248 O\n0.500000 0.832029 0.444752 O\n0.223932 0.000000 0.000000 O\n0.776068 0.000000 0.000000 O\n0.776068 0.500000 0.500000 O\n0.223932 0.500000 0.500000 O\n0.259338 0.108233 0.288926 O\n0.740662 0.891767 0.711074 O\n0.259338 0.891767 0.711074 O\n0.740662 0.391767 0.788926 O\n0.740662 0.108233 0.288926 O\n0.259338 0.608233 0.211074 O\n0.740662 0.608233 0.211074 O\n0.259338 0.391767 0.788926 O\n",
"nsites": 32,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Mn-O-Y",
"density": 5.029859099772433,
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"volume": 364.2552183871488,
"volume_molar": 6.854988117787344,
"formula_full": "Y4 Mn4 Cr4 O20",
"formula_reduced": "YMnCrO5",
"formula_anonymous": "ABCD5",
"energy": -285.61210175,
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"updated_at": "2021-11-28T01:36:11.922000Z",
"spacegroup": 55
},
{
"id": "mp-754644",
"created_at": "2022-09-04T14:42:42.461557Z",
"structure_string": "Cr1 Ni3 P4 O16\n1.0\n5.761942 0.000000 0.000000\n0.000000 4.777215 0.000000\n0.000000 0.016501 9.924829\nCr Ni P O\n1 3 4 16\ndirect\n0.500000 0.968995 0.728569 Cr\n0.000000 0.039227 0.273006 Ni\n0.000000 0.457604 0.772375 Ni\n0.500000 0.541338 0.228909 Ni\n0.500000 0.092324 0.404612 P\n0.500000 0.400895 0.907023 P\n0.000000 0.591448 0.096165 P\n0.000000 0.917848 0.591212 P\n0.500000 0.166407 0.556193 O\n0.291860 0.240376 0.332259 O\n0.708140 0.240376 0.332259 O\n0.000000 0.234083 0.605043 O\n0.000000 0.272138 0.108846 O\n0.296182 0.246389 0.829664 O\n0.703818 0.246389 0.829664 O\n0.500000 0.332917 0.056125 O\n0.000000 0.662430 0.945963 O\n0.792885 0.740504 0.170049 O\n0.207115 0.740504 0.170049 O\n0.500000 0.717492 0.884080 O\n0.500000 0.773756 0.393922 O\n0.789498 0.776408 0.669660 O\n0.210502 0.776408 0.669660 O\n0.000000 0.823740 0.444693 O\n",
"nsites": 24,
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"elements": [
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"Ni",
"P",
"O"
],
"chemical_system": "Cr-Ni-O-P",
"density": 3.6953761372250993,
"density_atomic": 0.08785056102130356,
"volume": 273.1911978818218,
"volume_molar": 6.854982700155602,
"formula_full": "Cr1 Ni3 P4 O16",
"formula_reduced": "CrNi3(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -177.85542254,
"energy_per_atom": -7.410642605833334,
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"updated_at": "2021-11-28T01:35:56.305000Z",
"spacegroup": 6
},
{
"id": "mp-769626",
"created_at": "2022-09-04T14:45:26.327107Z",
"structure_string": "Li4 Mn2 Nb3 Fe3 O16\n1.0\n3.079174 5.217673 0.000000\n-3.079174 5.217673 0.000000\n0.000000 0.265999 9.918927\nLi Mn Nb Fe O\n4 2 3 3 16\ndirect\n0.337312 0.337312 0.097197 Li\n0.986040 0.986040 0.001446 Li\n0.978585 0.978585 0.506223 Li\n0.665646 0.665646 0.622809 Li\n0.347708 0.347708 0.511635 Mn\n0.670568 0.670568 0.004689 Mn\n0.168882 0.168882 0.784792 Nb\n0.843426 0.343805 0.285889 Nb\n0.343805 0.843426 0.285889 Nb\n0.658247 0.173885 0.787392 Fe\n0.173885 0.658247 0.787392 Fe\n0.831754 0.831754 0.280490 Fe\n0.688387 0.166237 0.387935 O\n0.484024 0.484024 0.673269 O\n0.326093 0.326093 0.899190 O\n0.997803 0.997803 0.689224 O\n0.013889 0.013889 0.181652 O\n0.166237 0.688387 0.387935 O\n0.477519 0.029745 0.669842 O\n0.029745 0.477519 0.669842 O\n0.829276 0.829276 0.899564 O\n0.163766 0.163766 0.394360 O\n0.971745 0.513609 0.160013 O\n0.513609 0.971745 0.160013 O\n0.655949 0.655949 0.400323 O\n0.841419 0.314129 0.902267 O\n0.527227 0.527227 0.159570 O\n0.314129 0.841419 0.902267 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-Nb-O",
"density": 4.375855304126352,
"density_atomic": 0.08785212139035684,
"volume": 318.7174032552553,
"volume_molar": 6.854860946660106,
"formula_full": "Li4 Mn2 Nb3 Fe3 O16",
"formula_reduced": "Li4Mn2Nb3Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -226.28386583,
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"updated_at": "2021-11-28T01:36:56.324000Z",
"spacegroup": 8
},
{
"id": "mp-1280694",
"created_at": "2022-09-04T14:45:00.083943Z",
"structure_string": "Mg2 Mn2 P2 O10\n1.0\n3.450029 0.078321 4.178509\n2.941557 -6.254841 0.002969\n-0.002359 0.000608 -8.352864\nMg Mn P O\n2 2 2 10\ndirect\n0.354615 0.297433 0.108586 Mg\n0.358185 0.795060 0.746058 Mg\n0.491834 0.491458 0.486440 Mn\n0.494440 0.991781 0.505281 Mn\n0.533409 0.233607 0.871583 P\n0.529735 0.732957 0.159794 P\n0.424593 0.068638 0.725352 O\n0.710777 0.349896 0.840615 O\n0.711761 0.848056 0.369570 O\n0.406982 0.573306 0.191429 O\n0.841066 0.622101 0.175311 O\n0.147210 0.893367 0.871780 O\n0.145383 0.393138 0.771967 O\n0.843695 0.128792 0.168767 O\n0.506091 0.734478 0.591913 O\n0.511172 0.233325 0.414087 O\n",
"nsites": 16,
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"elements": [
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"P",
"O"
],
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"density": 3.4686770411630006,
"density_atomic": 0.08785423825761565,
"volume": 182.11984210805036,
"volume_molar": 6.85469577727284,
"formula_full": "Mg2 Mn2 P2 O10",
"formula_reduced": "MgMnPO5",
"formula_anonymous": "ABCD5",
"energy": -124.082082,
"energy_per_atom": -7.755130125,
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"updated_at": "2021-11-28T01:36:52.210000Z",
"spacegroup": 9
},
{
"id": "mp-1007660",
"created_at": "2022-09-04T14:45:52.835205Z",
"structure_string": "Ir2 N2\n1.0\n2.743726 0.000000 0.000000\n0.000000 2.743726 0.000000\n0.000000 0.000000 6.047982\nIr N\n2 2\ndirect\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.000000 0.000000 0.750000 N\n0.000000 0.000000 0.250000 N\n",
"nsites": 4,
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"elements": [
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"N"
],
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