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{
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"results": [
{
"id": "jvasp-116715",
"created_at": "2022-09-04T14:38:44.133760Z",
"updated_at": "2022-09-04T14:38:44.133777Z",
"structure_string": "Ba6 Zn2 Ru2 Ir2 O18\n1.0\n5.816679 0.000000 0.000000\n-2.908340 5.037391 0.000000\n-0.000000 -0.000000 14.261742\nBa Zn Ru Ir O\n6 2 2 2 18\ndirect\n0.000000 0.000000 0.249119 Ba\n0.000000 0.000000 0.750881 Ba\n0.333333 0.666666 0.587180 Ba\n0.666667 0.333333 0.412820 Ba\n0.666667 0.333333 0.085759 Ba\n0.333333 0.666666 0.914241 Ba\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.666667 0.333333 0.657729 Ru\n0.333333 0.666666 0.342271 Ru\n0.333333 0.666666 0.161059 Ir\n0.666667 0.333333 0.838941 Ir\n0.172768 0.827232 0.415932 O\n0.345536 0.172768 0.584068 O\n0.827232 0.654464 0.584068 O\n0.827232 0.172768 0.584068 O\n0.342777 0.171388 0.915939 O\n0.828612 0.657222 0.915939 O\n0.828612 0.171388 0.915939 O\n0.657223 0.828612 0.084061 O\n0.019764 0.509882 0.251677 O\n0.171388 0.828612 0.084061 O\n0.980236 0.490118 0.748323 O\n0.509882 0.019764 0.748323 O\n0.509882 0.490118 0.748323 O\n0.172768 0.345536 0.415932 O\n0.490118 0.980236 0.251677 O\n0.490118 0.509882 0.251677 O\n0.171388 0.342777 0.084061 O\n0.654464 0.827232 0.415932 O\n",
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"elements": [
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"Zn",
"Ru",
"Ir",
"O"
],
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"density": 7.269272558575496,
"density_atomic": 0.0717906556610185,
"volume": 417.88168284259945,
"volume_molar": 8.38847438367937,
"formula_full": "Ba6 Zn2 Ru2 Ir2 O18",
"formula_reduced": "Ba3ZnIrRuO9",
"formula_anonymous": "ABCD3E9",
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"spacegroup": 164
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{
"id": "jvasp-112799",
"created_at": "2022-09-04T14:38:44.356655Z",
"updated_at": "2022-09-04T14:38:44.356683Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n4.519033 -0.496826 2.554404\n-1.900833 7.856735 -3.451476\n-0.009732 -0.560040 5.046163\nLi Co P O\n2 2 2 8\ndirect\n0.137605 0.477558 0.050248 Li\n0.437902 0.248942 0.525259 Li\n0.015074 0.077426 0.086684 Co\n0.560430 0.649086 0.488818 Co\n0.883825 0.619051 0.789273 P\n0.691678 0.107462 0.786231 P\n0.139494 0.547312 0.472074 O\n0.007011 0.206423 0.850884 O\n0.436014 0.179203 0.103443 O\n0.623951 0.903849 0.690248 O\n0.860376 0.568859 0.056469 O\n0.568504 0.520088 0.724605 O\n0.715139 0.157664 0.519037 O\n0.951527 0.822663 0.885239 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.1690740007789677,
"density_atomic": 0.08305623762240301,
"volume": 168.56048866128432,
"volume_molar": 7.250678494947416,
"formula_full": "Li2 Co2 P2 O8",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.425590057142857,
"spacegroup": 2
},
{
"id": "jvasp-117045",
"created_at": "2022-09-04T14:38:47.266491Z",
"updated_at": "2022-09-04T14:38:47.266511Z",
"structure_string": "Hf2 Cr2 Cu2 S8\n1.0\n6.236140 0.011289 -3.524390\n-2.102886 5.866814 -3.531184\n-0.024748 -0.011289 7.163110\nHf Cr Cu S\n2 2 2 8\ndirect\n0.249951 0.750000 -0.000048 Hf\n0.250048 0.250000 0.500048 Hf\n0.249999 0.750006 0.500006 Cr\n0.749999 0.749993 -0.000006 Cr\n0.880855 0.130855 0.750000 Cu\n0.619145 0.369145 0.250000 Cu\n0.501309 0.979498 0.978200 S\n0.010639 0.507904 0.502684 S\n0.501297 0.523109 0.521799 S\n0.505219 0.507955 0.997315 S\n0.998702 0.520501 0.021811 S\n0.994779 0.992095 0.002736 S\n0.998689 0.976890 0.478188 S\n0.489360 -0.007956 0.497264 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Hf",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-Hf-S",
"density": 5.365236329034419,
"density_atomic": 0.05355806058577384,
"volume": 261.3985616148076,
"volume_molar": 11.24413523218503,
"formula_full": "Hf2 Cr2 Cu2 S8",
"formula_reduced": "HfCrCuS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.682688692857144,
"spacegroup": 74
},
{
"id": "jvasp-120555",
"created_at": "2022-09-04T14:38:45.591550Z",
"updated_at": "2022-09-04T14:38:45.591577Z",
"structure_string": "Ti4 Cr4 Cu4 S16\n1.0\n5.862843 -0.000000 0.000000\n0.000000 6.826013 0.000000\n0.000000 -0.000000 12.325099\nTi Cr Cu S\n4 4 4 16\ndirect\n0.500000 0.250000 0.250000 Ti\n0.500000 0.750000 0.750000 Ti\n0.500000 0.750000 0.250000 Ti\n0.500000 0.250000 0.750000 Ti\n0.998150 0.000000 0.247059 Cr\n0.998150 0.000000 0.752941 Cr\n0.001849 0.500000 0.252941 Cr\n0.001849 0.500000 0.747059 Cr\n0.967038 0.500000 -0.000000 Cu\n0.032961 0.000000 0.500000 Cu\n0.639895 0.500000 0.500000 Cu\n0.360105 0.000000 -0.000000 Cu\n0.327198 0.000000 0.636366 S\n0.327198 0.000000 0.363634 S\n0.334967 0.500000 0.635320 S\n0.334967 0.500000 0.364680 S\n0.665032 0.000000 0.864680 S\n0.665032 0.000000 0.135320 S\n0.838921 0.252568 0.634437 S\n0.838921 0.747431 0.634437 S\n0.161079 0.752568 0.865563 S\n0.161079 0.247431 0.134437 S\n0.161079 0.247431 0.865563 S\n0.161079 0.752568 0.134437 S\n0.672802 0.500000 0.136366 S\n0.838921 0.252568 0.365563 S\n0.838921 0.747431 0.365563 S\n0.672802 0.500000 0.863634 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Ti",
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"density_atomic": 0.056766515855817476,
"volume": 493.2485212077806,
"volume_molar": 10.608614372768216,
"formula_full": "Ti4 Cr4 Cu4 S16",
"formula_reduced": "TiCrCuS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 59
},
{
"id": "jvasp-116863",
"created_at": "2022-09-04T14:38:46.068910Z",
"updated_at": "2022-09-04T14:38:46.068938Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n4.323422 0.000013 -0.000004\n-0.000042 14.385734 0.000054\n0.000003 -0.000013 4.687462\nLi Co P O\n4 4 4 16\ndirect\n0.999998 0.249114 0.750001 Li\n0.000001 0.750885 0.249999 Li\n0.499999 0.250885 0.250000 Li\n0.500000 0.749114 0.750000 Li\n0.000001 0.054458 0.249998 Co\n-0.000000 0.945542 0.749999 Co\n0.499999 0.554458 0.249999 Co\n0.500000 0.445542 0.750000 Co\n0.500001 0.884697 0.249999 P\n0.499999 0.115303 0.750000 P\n0.000001 0.615303 0.749999 P\n-0.000001 0.384698 0.250000 P\n0.733181 0.947031 0.416746 O\n0.733179 0.052968 0.916746 O\n0.766818 0.447031 0.416747 O\n0.766819 0.552968 0.916746 O\n0.689681 0.826755 0.034309 O\n0.689678 0.173244 0.534311 O\n0.310320 0.826755 0.465690 O\n0.189680 0.673243 0.965690 O\n0.233180 0.552968 0.583253 O\n0.233180 0.447031 0.083253 O\n0.266819 0.947031 0.083252 O\n0.266819 0.052968 0.583254 O\n0.810319 0.326756 0.034310 O\n0.189679 0.326756 0.465691 O\n0.310319 0.173243 0.965691 O\n0.810321 0.673244 0.534310 O\n",
"nsites": 28,
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"elements": [
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"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.6645507778283264,
"density_atomic": 0.09604187220237134,
"volume": 291.539506237454,
"volume_molar": 6.270328370224451,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.425898628571429,
"spacegroup": 60
},
{
"id": "jvasp-113168",
"created_at": "2022-09-04T14:38:47.426331Z",
"updated_at": "2022-09-04T14:38:47.426354Z",
"structure_string": "Cr4 B4 Pb4 O16\n1.0\n5.979857 -0.000000 0.000000\n0.000000 6.803373 0.000000\n-0.000000 -0.000000 8.328754\nCr B Pb O\n4 4 4 16\ndirect\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 -0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.774721 0.738092 B\n0.250000 0.274722 0.761907 B\n0.750000 0.725278 0.238092 B\n0.750000 0.225278 0.261908 B\n0.750000 0.958518 0.637114 Pb\n0.250000 0.041482 0.362886 Pb\n0.750000 0.458518 0.862886 Pb\n0.250000 0.541482 0.137114 Pb\n0.548226 0.174588 0.191503 O\n0.048226 0.825412 0.808496 O\n0.750000 0.610639 0.615711 O\n0.250000 0.389361 0.384289 O\n0.750000 0.110639 0.884289 O\n0.250000 0.889361 0.115711 O\n0.250000 0.674681 0.591213 O\n0.548226 0.674587 0.308497 O\n0.750000 0.325318 0.408786 O\n0.250000 0.174681 0.908786 O\n0.951774 0.174588 0.191503 O\n0.451774 0.825412 0.808496 O\n0.451774 0.325412 0.691503 O\n0.048226 0.325412 0.691503 O\n0.750000 0.825318 0.091213 O\n0.951774 0.674587 0.308497 O\n",
"nsites": 28,
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"elements": [
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"B",
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],
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"density": 6.547364982895454,
"density_atomic": 0.08263478772425091,
"volume": 338.84034522403465,
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"formula_full": "Cr4 B4 Pb4 O16",
"formula_reduced": "CrBPbO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-112981",
"created_at": "2022-09-04T14:38:45.649547Z",
"updated_at": "2022-09-04T14:38:45.649576Z",
"structure_string": "Tb4 Mo4 Br4 O16\n1.0\n6.573063 -0.040206 -2.042257\n-0.991786 6.903335 -1.882414\n-0.019414 0.086997 10.922930\nTb Mo Br O\n4 4 4 16\ndirect\n0.646117 0.124813 0.732702 Tb\n0.353882 0.875188 0.267298 Tb\n0.389295 0.655682 0.766986 Tb\n0.610704 0.344318 0.233014 Tb\n0.732353 0.811620 0.132740 Mo\n0.267647 0.188381 0.867260 Mo\n0.776875 0.598946 0.627888 Mo\n0.223125 0.401055 0.372112 Mo\n0.814467 0.290705 0.022659 Br\n0.185533 0.709296 0.977341 Br\n0.743128 0.014865 0.481515 Br\n0.256872 0.985136 0.518485 Br\n0.328932 0.486550 0.548283 O\n0.671067 0.513451 0.451717 O\n0.275760 0.582235 0.299045 O\n0.724239 0.417766 0.700955 O\n0.956673 0.340394 0.330523 O\n0.043326 0.659606 0.669477 O\n0.600948 0.014457 0.176110 O\n0.329599 0.274319 0.041580 O\n0.377827 0.351993 0.797469 O\n0.622173 0.648007 0.202531 O\n-0.000099 0.130803 0.793496 O\n0.000099 0.869199 0.206505 O\n0.655906 0.796285 0.701531 O\n0.670401 0.725682 0.958420 O\n0.399051 0.985544 0.823890 O\n0.344093 0.203716 0.298469 O\n",
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"density_atomic": 0.05643097567498481,
"volume": 496.1813908954275,
"volume_molar": 10.67169349451731,
"formula_full": "Tb4 Mo4 Br4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-116797",
"created_at": "2022-09-04T14:38:45.701427Z",
"updated_at": "2022-09-04T14:38:45.701456Z",
"structure_string": "K4 V4 Pb4 O16\n1.0\n5.788195 -0.000000 0.000000\n0.000000 7.690878 0.000000\n-0.000000 -0.000000 10.102398\nK V Pb O\n4 4 4 16\ndirect\n0.250000 0.177323 0.906782 K\n0.749999 0.822677 0.093218 K\n0.250000 0.677324 0.593218 K\n0.749999 0.322677 0.406782 K\n0.749999 0.252864 0.077840 V\n0.250000 0.747137 0.922160 V\n0.749999 0.752864 0.422160 V\n0.250000 0.247137 0.577840 V\n0.250000 0.005467 0.289101 Pb\n0.749999 0.994533 0.710899 Pb\n0.250000 0.505467 0.210899 Pb\n0.749999 0.494533 0.789101 Pb\n0.505036 0.159750 0.146101 O\n0.005036 0.840250 0.853899 O\n0.005036 0.340250 0.646101 O\n0.505036 0.659750 0.353899 O\n0.494963 0.840250 0.853899 O\n0.994963 0.159750 0.146101 O\n0.250000 0.284638 0.405938 O\n0.749999 0.471715 0.105572 O\n0.250000 0.784638 0.094062 O\n0.749999 0.215362 0.905938 O\n0.749999 0.971715 0.394428 O\n0.250000 0.028285 0.605572 O\n0.494963 0.340250 0.646101 O\n0.250000 0.528285 0.894428 O\n0.749999 0.715362 0.594062 O\n0.994963 0.659750 0.353899 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.062260769095496764,
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"volume_molar": 9.672448393246032,
"formula_full": "K4 V4 Pb4 O16",
"formula_reduced": "KVPbO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.85275386,
"spacegroup": 62
},
{
"id": "jvasp-116869",
"created_at": "2022-09-04T14:38:46.017553Z",
"updated_at": "2022-09-04T14:38:46.017580Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.817048 0.000142 2.476994\n-2.414046 5.568852 1.469493\n-0.011345 0.000543 5.417085\nLi Fe P O\n2 2 2 8\ndirect\n0.437095 0.249976 0.436971 Li\n0.187095 0.750021 0.186933 Li\n0.808247 0.249994 0.808198 Fe\n0.558253 0.750004 0.558195 Fe\n0.129492 0.250010 0.129512 P\n0.879488 0.749988 0.879526 P\n0.797735 0.090977 0.245908 O\n0.322551 0.103675 0.133980 O\n0.737769 0.603720 0.218889 O\n0.836728 0.590899 0.706931 O\n0.134052 0.396292 0.322587 O\n0.245822 0.409085 0.797819 O\n0.706788 0.909039 0.836874 O\n0.218886 0.896309 0.737666 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.6016757540417657,
"density_atomic": 0.09624184042295238,
"volume": 145.46687738383264,
"volume_molar": 6.257300082307863,
"formula_full": "Li2 Fe2 P2 O8",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 43
},
{
"id": "jvasp-116883",
"created_at": "2022-09-04T14:38:44.826700Z",
"updated_at": "2022-09-04T14:38:44.826725Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n5.782074 -0.063117 0.247162\n1.020904 6.160308 1.474202\n-0.204495 -0.133242 9.336016\nLi V Si O\n4 4 4 16\ndirect\n0.592886 0.877744 0.751827 Li\n0.440557 0.661782 0.331174 Li\n0.559441 0.338218 0.668826 Li\n0.407112 0.122257 0.248173 Li\n0.986041 0.927642 0.294353 V\n0.813195 0.635550 0.076577 V\n0.186803 0.364450 0.923423 V\n0.013957 0.072358 0.705648 V\n0.847392 0.290712 0.382148 Si\n0.714897 0.167227 0.992662 Si\n0.285101 0.832773 0.007338 Si\n0.152606 0.709288 0.617852 Si\n0.103541 0.182452 0.326833 O\n0.186127 0.059982 0.890183 O\n0.885158 0.347391 0.009774 O\n0.839516 0.302110 0.555883 O\n0.710739 0.138291 0.824207 O\n0.247399 0.464215 0.716575 O\n0.752598 0.535785 0.283425 O\n0.304363 0.892258 0.650090 O\n0.160482 0.697890 0.444117 O\n0.114840 0.652609 0.990226 O\n0.813871 0.940018 0.109817 O\n0.896457 0.817548 0.673167 O\n0.695635 0.107743 0.349910 O\n0.544505 0.733624 0.955785 O\n0.289259 0.861709 0.175793 O\n0.455493 0.266377 0.044216 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08368776578014697,
"volume": 334.5769807448052,
"volume_molar": 7.195963118217953,
"formula_full": "Li4 V4 Si4 O16",
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{
"id": "jvasp-117066",
"created_at": "2022-09-04T14:38:48.166800Z",
"updated_at": "2022-09-04T14:38:48.166828Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.194024 -0.448274 -0.092173\n1.728117 7.356688 -2.176755\n-0.077181 -0.546706 8.806220\nLi Co P O\n4 4 4 16\ndirect\n0.685245 0.477627 0.025192 Li\n0.185233 0.477604 0.525184 Li\n0.451508 0.248881 0.262562 Li\n0.951504 0.248906 0.762552 Li\n0.480923 0.077557 0.543233 Co\n0.155819 0.648929 0.244508 Co\n0.980918 0.077590 0.043231 Co\n0.655808 0.648954 0.744521 Co\n0.477230 0.107470 0.892990 P\n0.977230 0.107446 0.392986 P\n0.159511 0.619070 0.894766 P\n0.659513 0.619040 0.394767 P\n0.910716 0.520113 0.862436 O\n0.410719 0.520077 0.362423 O\n0.819843 0.569009 0.528392 O\n0.319863 0.569035 0.028380 O\n0.808425 0.179448 0.551585 O\n0.308432 0.179477 0.051591 O\n0.726017 0.206441 0.925323 O\n0.565092 0.903829 0.845070 O\n0.328288 0.547079 0.736154 O\n0.828310 0.547039 0.236163 O\n0.071690 0.822716 0.942720 O\n0.571688 0.822686 0.442705 O\n0.816902 0.157470 0.259358 O\n0.065065 0.903800 0.345076 O\n0.226023 0.206409 0.425318 O\n0.316893 0.157483 0.759359 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.16933644563958,
"density_atomic": 0.08306311587223258,
"volume": 337.0930611737406,
"volume_molar": 7.250078084312703,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4256600571428573,
"spacegroup": 2
},
{
"id": "jvasp-116897",
"created_at": "2022-09-04T14:38:47.694725Z",
"updated_at": "2022-09-04T14:38:47.694748Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.924394 0.000020 -0.000023\n-0.000021 6.358216 0.000738\n0.000047 -0.001065 9.388737\nLi Mn P O\n4 4 4 16\ndirect\n0.018583 0.250012 0.666337 Li\n0.481418 0.249999 0.166337 Li\n0.981415 0.750001 0.333660 Li\n0.518585 0.749989 0.833660 Li\n0.999979 0.500017 0.000010 Mn\n0.499980 0.499978 0.499986 Mn\n0.000013 0.000016 0.999989 Mn\n0.500028 0.999977 0.500014 Mn\n0.478455 0.750004 0.179521 P\n0.021546 0.750005 0.679521 P\n0.521537 0.249997 0.820480 P\n0.978463 0.249995 0.320480 P\n0.151719 0.548530 0.618771 O\n0.348286 0.548531 0.118770 O\n0.651706 0.451471 0.881232 O\n0.848298 0.451469 0.381234 O\n0.651699 0.048520 0.881232 O\n0.848297 0.048521 0.381230 O\n0.789044 0.750002 0.144499 O\n0.583719 0.249999 0.655040 O\n0.210946 0.250001 0.855499 O\n0.289054 0.249998 0.355498 O\n0.083717 0.750002 0.844962 O\n0.416284 0.750000 0.344961 O\n0.348284 0.951480 0.118774 O\n0.916281 0.250000 0.155041 O\n0.710954 0.750000 0.644499 O\n0.151712 0.951481 0.618772 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.5440471270171714,
"density_atomic": 0.09524951673502909,
"volume": 293.96474606681846,
"volume_molar": 6.322489568900133,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.5452795344827583,
"spacegroup": 62
}
]
}