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{
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"results": [
{
"id": "mp-756993",
"created_at": "2022-09-04T14:41:27.448210Z",
"structure_string": "Li4 Co2 P4 O14\n1.0\n0.000224 0.000440 5.037609\n7.686505 -0.000204 0.000421\n-0.000203 7.685553 0.000751\nLi Co P O\n4 2 4 14\ndirect\n0.537404 0.216810 0.716852 Li\n0.462730 0.283099 0.216702 Li\n0.462699 0.716872 0.783334 Li\n0.537202 0.783334 0.283229 Li\n0.999950 0.499954 0.500019 Co\n0.000069 0.000022 0.999953 Co\n0.901248 0.142457 0.357452 P\n0.098713 0.357487 0.857524 P\n0.098774 0.642597 0.142504 P\n0.901246 0.857452 0.642519 P\n0.807097 0.999861 0.499894 O\n0.192920 0.500024 0.000010 O\n0.198303 0.154701 0.345150 O\n0.801643 0.345215 0.845348 O\n0.801754 0.654918 0.154720 O\n0.198300 0.845213 0.654788 O\n0.758601 0.080648 0.189731 O\n0.241447 0.189825 0.919406 O\n0.758622 0.310139 0.419452 O\n0.241335 0.419311 0.689775 O\n0.241273 0.580717 0.310261 O\n0.758623 0.689729 0.580725 O\n0.241456 0.810257 0.080542 O\n0.758597 0.919458 0.810209 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-O-P",
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"volume": 297.59695757604374,
"volume_molar": 7.467378201127848,
"formula_full": "Li4 Co2 P4 O14",
"formula_reduced": "Li2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -171.88490875,
"energy_per_atom": -7.161871197916667,
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"band_gap": 3.2618,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.357000Z",
"spacegroup": 113
},
{
"id": "mp-756991",
"created_at": "2022-09-04T14:41:21.316636Z",
"structure_string": "Li4 Co2 Cu3 Sb3 O16\n1.0\n3.046364 5.247799 0.000000\n-3.046364 5.247799 0.000000\n0.000000 0.090728 9.703951\nLi Co Cu Sb O\n4 2 3 3 16\ndirect\n0.329143 0.329143 0.102815 Li\n0.988413 0.988413 0.994160 Li\n0.975603 0.975603 0.512448 Li\n0.668453 0.668453 0.616343 Li\n0.356803 0.356803 0.524240 Co\n0.673090 0.673090 0.996405 Co\n0.172754 0.663609 0.788820 Cu\n0.663609 0.172754 0.788820 Cu\n0.834210 0.834210 0.280237 Cu\n0.173136 0.173136 0.783696 Sb\n0.340059 0.833402 0.285817 Sb\n0.833402 0.340059 0.285817 Sb\n0.167234 0.679565 0.394948 O\n0.481930 0.481930 0.644105 O\n0.336449 0.336449 0.892824 O\n0.997389 0.997389 0.698927 O\n0.013509 0.013509 0.177336 O\n0.679565 0.167234 0.394948 O\n0.035662 0.480950 0.660308 O\n0.480950 0.035662 0.660308 O\n0.821070 0.821070 0.911938 O\n0.158269 0.158269 0.401144 O\n0.514325 0.962211 0.163727 O\n0.962211 0.514325 0.163727 O\n0.655757 0.655757 0.403946 O\n0.324551 0.844034 0.901661 O\n0.516694 0.516694 0.161795 O\n0.844034 0.324551 0.901661 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Co",
"Cu",
"Sb",
"O"
],
"chemical_system": "Co-Cu-Li-O-Sb",
"density": 5.124693502802892,
"density_atomic": 0.09024443989566674,
"volume": 310.2684224354577,
"volume_molar": 6.673143261748101,
"formula_full": "Li4 Co2 Cu3 Sb3 O16",
"formula_reduced": "Li4Co2Cu3Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -170.74098953,
"energy_per_atom": -6.097892483214286,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -156.47298953,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.9996748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.642000Z",
"spacegroup": 8
},
{
"id": "mp-756990",
"created_at": "2022-09-04T14:39:21.346206Z",
"structure_string": "Li4 Cr2 P6 O20\n1.0\n3.596761 7.126173 0.000000\n-3.596761 7.126173 0.000000\n0.000000 5.745413 7.654929\nLi Cr P O\n4 2 6 20\ndirect\n0.716545 0.742374 0.959081 Li\n0.742374 0.716545 0.459081 Li\n0.257626 0.283455 0.540919 Li\n0.283455 0.257626 0.040919 Li\n0.336297 0.663703 0.750000 Cr\n0.663703 0.336297 0.250000 Cr\n0.802817 0.433240 0.816370 P\n0.433240 0.802817 0.316370 P\n0.957235 0.042765 0.750000 P\n0.042765 0.957235 0.250000 P\n0.566760 0.197183 0.683630 P\n0.197183 0.566760 0.183630 P\n0.978736 0.807615 0.843539 O\n0.807615 0.978736 0.343539 O\n0.557080 0.982360 0.804366 O\n0.716140 0.466212 0.990034 O\n0.632696 0.594778 0.716646 O\n0.982360 0.557080 0.304366 O\n0.825297 0.182554 0.877780 O\n0.466212 0.716140 0.490034 O\n0.594778 0.632696 0.216646 O\n0.817446 0.174703 0.622220 O\n0.182554 0.825297 0.377780 O\n0.405222 0.367304 0.783354 O\n0.533788 0.283860 0.509966 O\n0.174703 0.817446 0.122220 O\n0.017640 0.442920 0.695634 O\n0.367304 0.405222 0.283354 O\n0.283860 0.533788 0.009966 O\n0.442920 0.017640 0.195634 O\n0.192385 0.021264 0.656461 O\n0.021264 0.192385 0.156461 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.6980456354921043,
"density_atomic": 0.08154754176463155,
"volume": 392.4091310117076,
"volume_molar": 7.384821945193075,
"formula_full": "Li4 Cr2 P6 O20",
"formula_reduced": "Li2CrP3O10",
"formula_anonymous": "AB2C3D10",
"energy": -241.95157007,
"energy_per_atom": -7.5609865646875,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -224.21357007,
"band_gap": 2.6484,
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"is_magnetic": true,
"total_magnetization": 5.9993425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.985000Z",
"spacegroup": 15
},
{
"id": "mp-756989",
"created_at": "2022-09-04T14:42:27.567282Z",
"structure_string": "Li4 Mn3 Fe3 Cu2 O16\n1.0\n5.875868 0.023255 0.035948\n-2.917842 5.053991 -0.000211\n0.056253 0.032021 9.575184\nLi Mn Fe Cu O\n4 3 3 2 16\ndirect\n0.338823 0.669463 0.895697 Li\n0.995987 0.997933 0.996609 Li\n0.000446 0.000156 0.495397 Li\n0.670098 0.335052 0.396179 Li\n0.657677 0.828871 0.213915 Mn\n0.829312 0.660365 0.713963 Mn\n0.829326 0.168960 0.713955 Mn\n0.166792 0.830200 0.212553 Fe\n0.166783 0.336676 0.212528 Fe\n0.335841 0.167926 0.712849 Fe\n0.326413 0.663195 0.487935 Cu\n0.661011 0.330532 0.988119 Cu\n0.157654 0.833672 0.603379 O\n0.041342 0.520714 0.340086 O\n0.344651 0.672350 0.103476 O\n0.986059 0.993101 0.309586 O\n0.986719 0.993378 0.810509 O\n0.157647 0.323915 0.603357 O\n0.487639 0.961750 0.337516 O\n0.487676 0.525959 0.337503 O\n0.326872 0.163462 0.101422 O\n0.683709 0.841838 0.605343 O\n0.527413 0.488320 0.835880 O\n0.527426 0.039160 0.835881 O\n0.680906 0.340451 0.606499 O\n0.831332 0.673150 0.103103 O\n0.963112 0.481566 0.831516 O\n0.831331 0.158187 0.103080 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Li-Mn-O",
"density": 4.330399866006193,
"density_atomic": 0.09825029039998506,
"volume": 284.98643501214787,
"volume_molar": 6.129387236906239,
"formula_full": "Li4 Mn3 Fe3 Cu2 O16",
"formula_reduced": "Li4Mn3Fe3(CuO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -195.08963277,
"energy_per_atom": -6.967486884642858,
"energy_above_hull": null,
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"energy_uncorrected": -172.32563277,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 18.999887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.093000Z",
"spacegroup": 8
},
{
"id": "mp-756988",
"created_at": "2022-09-04T14:41:54.155788Z",
"structure_string": "Nb5 O1 F14\n1.0\n-5.874830 0.000000 0.000000\n-0.074006 -7.207627 0.000000\n2.908403 2.461643 8.520742\nNb O F\n5 1 14\ndirect\n0.403469 0.096205 0.298631 Nb\n0.596531 0.903795 0.701369 Nb\n0.813324 0.683660 0.090864 Nb\n0.000000 0.500000 0.500000 Nb\n0.186676 0.316340 0.909136 Nb\n0.000000 0.500000 0.000000 O\n0.903714 0.100872 0.800993 F\n0.300299 0.199042 0.099903 F\n0.200502 0.299893 0.399578 F\n0.395206 0.105360 0.802638 F\n0.799498 0.700107 0.600422 F\n0.500000 0.000000 0.500000 F\n0.096286 0.899128 0.199007 F\n0.702470 0.300576 0.400611 F\n0.297530 0.699424 0.599389 F\n0.604794 0.894640 0.197362 F\n0.699701 0.800958 0.900097 F\n0.101538 0.398584 0.701202 F\n0.898462 0.601416 0.298798 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nb",
"O",
"F"
],
"chemical_system": "F-Nb-O",
"density": 3.435730501274619,
"density_atomic": 0.0554325647224349,
"volume": 360.7987488968829,
"volume_molar": 10.863904259444618,
"formula_full": "Nb5 O1 F14",
"formula_reduced": "Nb5OF14",
"formula_anonymous": "AB5C14",
"energy": -142.03507349,
"energy_per_atom": -7.1017536745,
"energy_above_hull": null,
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"energy_uncorrected": -134.88007349,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:31.822000Z",
"spacegroup": 2
},
{
"id": "mp-756987",
"created_at": "2022-09-04T14:42:07.491605Z",
"structure_string": "Na5 Fe2 P2 C2 O14\n1.0\n8.993096 0.044427 0.153794\n0.050602 5.272499 0.013812\n0.112142 0.016186 6.621572\nNa Fe P C O\n5 2 2 2 14\ndirect\n0.087178 0.768465 0.234462 Na\n0.266582 0.242964 0.486382 Na\n0.741565 0.748395 0.488934 Na\n0.736210 0.748341 0.994939 Na\n0.925158 0.243701 0.763337 Na\n0.345287 0.782354 0.767707 Fe\n0.647861 0.224055 0.245130 Fe\n0.417545 0.705040 0.257854 P\n0.578226 0.281474 0.745701 P\n0.064553 0.730346 0.746824 C\n0.937779 0.277945 0.252704 C\n0.074540 0.304972 0.288998 O\n0.125212 0.953405 0.757666 O\n0.155969 0.536495 0.749595 O\n0.325747 0.770865 0.066547 O\n0.317159 0.790475 0.444505 O\n0.435632 0.121482 0.740599 O\n0.446041 0.416948 0.271893 O\n0.533224 0.571759 0.747956 O\n0.566985 0.846343 0.250605 O\n0.683723 0.231375 0.559587 O\n0.673462 0.219210 0.930348 O\n0.849104 0.476895 0.231931 O\n0.879130 0.052307 0.235292 O\n0.922649 0.704810 0.738044 O\n",
"nsites": 25,
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"elements": [
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"Fe",
"P",
"C",
"O"
],
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"density": 2.8389734159356688,
"density_atomic": 0.07965298914638308,
"volume": 313.8614164756077,
"volume_molar": 7.5604705165963715,
"formula_full": "Na5 Fe2 P2 C2 O14",
"formula_reduced": "Na5Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -178.47794084999998,
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"updated_at": "2021-11-28T01:35:40.427000Z",
"spacegroup": 1
},
{
"id": "mp-756986",
"created_at": "2022-09-04T14:40:24.694785Z",
"structure_string": "Li7 Si2 Ni3 O12\n1.0\n-4.221890 -2.437503 0.017165\n-4.231504 2.454154 0.008589\n1.436084 0.829107 -9.598688\nLi Si Ni O\n7 2 3 12\ndirect\n0.674454 0.666606 0.996709 Li\n0.916673 0.666653 0.750000 Li\n0.837273 0.341171 0.503941 Li\n0.321555 0.341170 0.996060 Li\n0.158940 0.666605 0.503291 Li\n0.511835 0.992186 0.503952 Li\n0.995981 0.992185 0.996047 Li\n0.583470 0.333059 0.750000 Si\n0.249872 0.000255 0.750000 Si\n0.416612 0.666783 0.250001 Ni\n0.749520 0.000963 0.250000 Ni\n0.083727 0.332542 0.250000 Ni\n0.800386 0.666423 0.368507 O\n0.734255 0.322671 0.136468 O\n0.952883 0.293852 0.854055 O\n0.508669 0.666659 0.645663 O\n0.880458 0.039450 0.645936 O\n0.443076 0.322669 0.363531 O\n0.324671 0.666660 0.854337 O\n0.033190 0.666427 0.131493 O\n0.580090 0.039451 0.854063 O\n0.390057 0.010855 0.136534 O\n0.253265 0.293852 0.645945 O\n0.099089 0.010853 0.363467 O\n",
"nsites": 24,
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"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.9586944819313823,
"density_atomic": 0.12100635738823179,
"volume": 198.33668674943576,
"volume_molar": 4.976714356154704,
"formula_full": "Li7 Si2 Ni3 O12",
"formula_reduced": "Li7Si2(NiO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -151.96182104,
"energy_per_atom": -6.331742543333333,
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"total_magnetization": 2.9999988,
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"updated_at": "2021-11-28T01:34:53.936000Z",
"spacegroup": 12
},
{
"id": "mp-756985",
"created_at": "2022-09-04T14:43:07.222007Z",
"structure_string": "Li8 V4 Sn4 P8 O32\n1.0\n0.019106 6.404320 4.869167\n0.018920 -6.403375 4.867910\n11.189269 0.000170 0.045477\nLi V Sn P O\n8 4 4 8 32\ndirect\n0.000000 0.000000 0.999999 Li\n0.500000 0.500001 0.000000 Li\n0.250007 0.750000 0.999996 Li\n0.749993 0.249999 0.000003 Li\n0.250047 0.250013 0.500021 Li\n0.749951 0.749986 0.499978 Li\n0.499999 0.999997 0.499999 Li\n0.999998 0.499998 0.499999 Li\n0.095368 0.345342 0.212152 V\n0.904632 0.654647 0.787852 V\n0.595348 0.845345 0.212157 V\n0.404657 0.154659 0.787840 V\n0.609731 0.359778 0.276488 Sn\n0.109731 0.859777 0.276492 Sn\n0.390269 0.640224 0.723510 Sn\n0.890273 0.140222 0.723509 Sn\n0.329306 0.079308 0.075406 P\n0.829308 0.579322 0.075403 P\n0.670694 0.920691 0.924595 P\n0.170690 0.420678 0.924596 P\n0.800274 0.050318 0.390471 P\n0.300277 0.550307 0.390474 P\n0.199728 0.949684 0.609531 P\n0.699720 0.449695 0.609526 P\n0.727758 0.977900 0.053892 O\n0.227755 0.477875 0.053888 O\n0.272241 0.022098 0.946109 O\n0.772243 0.522121 0.946112 O\n0.487584 0.237625 0.082604 O\n0.987590 0.737641 0.082607 O\n0.512416 0.762378 0.917394 O\n0.012412 0.262356 0.917392 O\n0.456612 0.706634 0.373643 O\n0.956595 0.206643 0.373636 O\n0.543384 0.293368 0.626359 O\n0.043408 0.793360 0.626369 O\n0.248559 0.998525 0.477214 O\n0.748549 0.498520 0.477214 O\n0.751444 0.001478 0.522788 O\n0.251448 0.501481 0.522785 O\n0.165662 0.112173 0.139611 O\n0.665671 0.612187 0.139614 O\n0.362113 0.915689 0.139721 O\n0.862121 0.415708 0.139711 O\n0.637888 0.084309 0.860281 O\n0.137877 0.584291 0.860287 O\n0.834335 0.887825 0.860387 O\n0.334329 0.387816 0.860387 O\n0.630863 0.073989 0.329779 O\n0.130886 0.573991 0.329778 O\n0.823905 0.880865 0.329774 O\n0.323914 0.380861 0.329781 O\n0.176097 0.119138 0.670230 O\n0.676086 0.619142 0.670218 O\n0.369140 0.926013 0.670221 O\n0.869113 0.426008 0.670220 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"V",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn-V",
"density": 3.5555569996728678,
"density_atomic": 0.08026452210110695,
"volume": 697.6930595744205,
"volume_molar": 7.5028675214861185,
"formula_full": "Li8 V4 Sn4 P8 O32",
"formula_reduced": "Li2VSn(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -408.96733381,
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"energy_uncorrected": -380.18333381,
"band_gap": 2.3649,
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"updated_at": "2021-11-28T01:35:57.271000Z",
"spacegroup": 11
},
{
"id": "mp-756984",
"created_at": "2022-09-04T14:45:04.727543Z",
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],
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{
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"formula_full": "Li20 Cu2 Si4 O20",
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{
"id": "mp-756982",
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"structure_string": "Li8 Cr8 P8 O32\n1.0\n5.774383 0.000000 0.000000\n0.000000 7.781853 0.000000\n0.000000 0.000000 14.145792\nLi Cr P O\n8 8 8 32\ndirect\n0.421993 0.173613 0.526967 Li\n0.921993 0.173613 0.973033 Li\n0.421993 0.326387 0.026967 Li\n0.921993 0.326387 0.473033 Li\n0.078007 0.673613 0.526967 Li\n0.578007 0.673613 0.973033 Li\n0.078007 0.826387 0.026967 Li\n0.578007 0.826387 0.473033 Li\n0.129188 0.140473 0.188486 Cr\n0.629188 0.140473 0.311514 Cr\n0.629188 0.359527 0.811514 Cr\n0.129188 0.359527 0.688486 Cr\n0.370812 0.640473 0.188486 Cr\n0.870812 0.640473 0.311514 Cr\n0.370812 0.859527 0.688486 Cr\n0.870812 0.859527 0.811514 Cr\n0.891981 0.031966 0.627240 P\n0.391981 0.031966 0.872760 P\n0.891981 0.468034 0.127240 P\n0.391981 0.468034 0.372760 P\n0.608019 0.531966 0.627240 P\n0.108019 0.531966 0.872760 P\n0.608019 0.968034 0.127240 P\n0.108019 0.968034 0.372760 P\n0.824391 0.991589 0.066475 O\n0.324391 0.991589 0.433525 O\n0.320782 0.076580 0.768780 O\n0.820782 0.076580 0.731220 O\n0.463642 0.138242 0.133869 O\n0.963642 0.138242 0.366131 O\n0.050751 0.178971 0.588900 O\n0.550751 0.178971 0.911100 O\n0.050751 0.321029 0.088900 O\n0.550751 0.321029 0.411100 O\n0.463642 0.361758 0.633869 O\n0.963642 0.361758 0.866131 O\n0.820782 0.423420 0.231220 O\n0.320782 0.423420 0.268780 O\n0.824391 0.508411 0.566475 O\n0.324391 0.508411 0.933525 O\n0.175609 0.491589 0.433525 O\n0.675609 0.491589 0.066475 O\n0.679218 0.576580 0.731220 O\n0.179218 0.576580 0.768780 O\n0.036358 0.638242 0.133869 O\n0.536358 0.638242 0.366131 O\n0.449249 0.678971 0.588900 O\n0.949249 0.678971 0.911100 O\n0.449249 0.821029 0.088900 O\n0.949249 0.821029 0.411100 O\n0.036358 0.861758 0.633869 O\n0.536358 0.861758 0.866131 O\n0.679218 0.923420 0.231220 O\n0.179218 0.923420 0.268780 O\n0.675609 0.008411 0.566475 O\n0.175609 0.008411 0.933525 O\n",
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{
"id": "mp-756981",
"created_at": "2022-09-04T14:47:02.320670Z",
"structure_string": "K4 Sb2 P2 C2 O14\n1.0\n7.010482 0.000000 0.000000\n0.000000 6.060356 0.000000\n0.000000 1.218175 9.865186\nK Sb P C O\n4 2 2 2 14\ndirect\n0.010894 0.248346 0.776033 K\n0.489106 0.248346 0.776033 K\n0.510894 0.751654 0.223967 K\n0.989106 0.751654 0.223967 K\n0.750000 0.809482 0.620572 Sb\n0.250000 0.190518 0.379428 Sb\n0.250000 0.743324 0.590732 P\n0.750000 0.256676 0.409268 P\n0.750000 0.718524 0.894631 C\n0.250000 0.281476 0.105369 C\n0.250000 0.282779 0.979965 O\n0.750000 0.915028 0.812380 O\n0.750000 0.546004 0.828165 O\n0.070411 0.841384 0.656383 O\n0.429589 0.841384 0.656383 O\n0.750000 0.159447 0.567319 O\n0.250000 0.490936 0.601956 O\n0.750000 0.509064 0.398044 O\n0.250000 0.840553 0.432681 O\n0.570411 0.158616 0.343617 O\n0.929589 0.158616 0.343617 O\n0.250000 0.453996 0.171835 O\n0.250000 0.084972 0.187620 O\n0.750000 0.717221 0.020035 O\n",
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]
}