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{
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"results": [
{
"id": "mp-1367014",
"created_at": "2022-09-04T14:44:00.516557Z",
"structure_string": "Zn2 Mo4 O10\n1.0\n3.955569 0.000000 0.000000\n0.000000 6.760040 0.000000\n0.000000 0.000000 11.551824\nZn Mo O\n2 4 10\ndirect\n0.500000 0.630746 0.000000 Zn\n0.000000 0.369254 0.500000 Zn\n0.000000 0.121308 0.837794 Mo\n0.500000 0.878692 0.662206 Mo\n0.500000 0.878692 0.337794 Mo\n0.000000 0.121308 0.162206 Mo\n0.500000 0.952530 0.500000 O\n0.000000 0.047470 0.000000 O\n0.500000 0.037701 0.815755 O\n0.000000 0.962299 0.684245 O\n0.500000 0.037701 0.184245 O\n0.000000 0.962299 0.315755 O\n0.000000 0.370415 0.181034 O\n0.500000 0.629585 0.318966 O\n0.500000 0.629585 0.681034 O\n0.000000 0.370415 0.818966 O\n",
"nsites": 16,
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"elements": [
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"Mo",
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],
"chemical_system": "Mo-O-Zn",
"density": 3.6263407829850482,
"density_atomic": 0.051797785016659895,
"volume": 308.8935172585829,
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"formula_full": "Zn2 Mo4 O10",
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"spacegroup": 59
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{
"id": "mp-19836",
"created_at": "2022-09-04T14:44:00.542644Z",
"structure_string": "Tb3 Tl1 C1\n1.0\n5.640493 0.000000 0.000000\n0.000000 5.640493 0.000000\n0.000000 0.000000 5.640493\nTb Tl C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"elements": [
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"Tl",
"C"
],
"chemical_system": "C-Tb-Tl",
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"density_atomic": 0.02786241846308315,
"volume": 179.4531945109089,
"volume_molar": 21.613847943527055,
"formula_full": "Tb3 Tl1 C1",
"formula_reduced": "Tb3TlC",
"formula_anonymous": "ABC3",
"energy": -17.43083031,
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"updated_at": "2021-11-28T01:36:11.527000Z",
"spacegroup": 221
},
{
"id": "mp-1077316",
"created_at": "2022-09-04T14:44:18.057351Z",
"structure_string": "C2 O4\n1.0\n-1.974727 1.974727 3.014058\n1.974727 -1.974727 3.014058\n1.974727 1.974727 -3.014058\nC O\n2 4\ndirect\n0.000000 0.000000 0.000000 C\n0.750000 0.250000 0.500000 C\n0.875000 0.290202 0.915202 O\n0.375000 0.959798 0.084798 O\n0.040202 0.125000 0.415202 O\n0.709798 0.625000 0.584798 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"C",
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],
"chemical_system": "C-O",
"density": 3.108850246760382,
"density_atomic": 0.127621993848294,
"volume": 47.01384000576171,
"volume_molar": 4.718732703046937,
"formula_full": "C2 O4",
"formula_reduced": "CO2",
"formula_anonymous": "AB2",
"energy": -46.16846275,
"energy_per_atom": -7.694743791666667,
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"updated_at": "2021-11-28T01:36:26.037000Z",
"spacegroup": 122
},
{
"id": "mp-555165",
"created_at": "2022-09-04T14:44:00.455281Z",
"structure_string": "Si16 O32\n1.0\n-4.530204 4.530204 8.121688\n4.530204 -4.530204 8.121688\n4.530204 4.530204 -8.121688\nSi O\n16 32\ndirect\n0.500968 0.834439 0.773305 Si\n0.165561 0.938866 0.666528 Si\n0.249032 0.415561 0.726695 Si\n0.665561 0.999032 0.226695 Si\n0.749032 0.022338 0.833472 Si\n0.061134 0.727662 0.226695 Si\n0.477662 0.750968 0.166528 Si\n0.188866 0.915561 0.166528 Si\n0.272338 0.499032 0.333472 Si\n0.084439 0.250968 0.273305 Si\n0.688866 0.522338 0.273305 Si\n0.772338 0.438866 0.773305 Si\n0.561134 0.334439 0.333472 Si\n0.584439 0.311134 0.833472 Si\n0.977662 0.811134 0.726695 Si\n0.000968 0.227662 0.666528 Si\n0.691317 0.453209 0.589779 O\n0.386570 0.296791 0.738108 O\n0.627579 0.127579 0.755159 O\n0.622421 0.877579 0.000000 O\n0.546791 0.136570 0.238108 O\n0.863430 0.101538 0.410221 O\n0.058683 0.796791 0.910221 O\n0.377579 0.377579 0.255159 O\n0.372421 0.872421 0.244841 O\n0.625000 0.371282 0.246282 O\n0.127579 0.372421 0.500000 O\n0.363430 0.953209 0.761892 O\n0.121282 0.375000 0.246282 O\n0.046791 0.808683 0.410221 O\n0.351538 0.613430 0.910221 O\n0.128718 0.875000 0.753718 O\n0.628718 0.875000 0.253718 O\n0.621282 0.375000 0.746282 O\n0.191317 0.601538 0.238108 O\n0.851538 0.941317 0.738108 O\n0.703209 0.441317 0.089779 O\n0.398462 0.636570 0.589779 O\n0.877579 0.622421 0.000000 O\n0.558683 0.648462 0.261892 O\n0.886570 0.148462 0.089779 O\n0.872421 0.627579 0.500000 O\n0.203209 0.113430 0.261892 O\n0.898462 0.308683 0.761892 O\n0.125000 0.878718 0.253718 O\n0.125000 0.378718 0.753718 O\n0.625000 0.871282 0.746282 O\n0.122421 0.122421 0.744841 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.3943535269064546,
"density_atomic": 0.07199451756889601,
"volume": 666.7174337832854,
"volume_molar": 8.364721319560259,
"formula_full": "Si16 O32",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -400.69181678,
"energy_per_atom": -8.347746182916667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -378.70781678,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.567000Z",
"spacegroup": 142
},
{
"id": "mp-9929",
"created_at": "2022-09-04T14:44:00.458429Z",
"structure_string": "Zr2 Cu2 Si2 As2\n1.0\n3.679590 0.000000 0.000000\n0.000000 3.679590 0.000000\n0.000000 0.000000 9.670232\nZr Cu Si As\n2 2 2 2\ndirect\n0.000000 0.500000 0.777869 Zr\n0.500000 0.000000 0.222131 Zr\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.321319 As\n0.500000 0.000000 0.678681 As\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Zr",
"Cu",
"Si",
"As"
],
"chemical_system": "As-Cu-Si-Zr",
"density": 6.538643711325565,
"density_atomic": 0.0611018322771093,
"volume": 130.92897057028281,
"volume_molar": 9.855908629201757,
"formula_full": "Zr2 Cu2 Si2 As2",
"formula_reduced": "ZrCuSiAs",
"formula_anonymous": "ABCD",
"energy": -50.19754227,
"energy_per_atom": -6.27469278375,
"energy_above_hull": null,
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"energy_uncorrected": -50.33954227,
"band_gap": 0.0,
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"total_magnetization": 8.39e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.447000Z",
"spacegroup": 129
},
{
"id": "mp-1281144",
"created_at": "2022-09-04T14:44:00.469969Z",
"structure_string": "Ba2 Y2 Mn2 Co2 O10\n1.0\n-3.999423 3.912500 -0.007935\n-4.003853 -3.916756 0.003755\n-3.997812 -0.012660 7.736009\nBa Y Mn Co O\n2 2 2 2 10\ndirect\n0.007742 0.006081 0.989353 Ba\n0.503632 0.500470 0.990152 Ba\n0.249698 0.249461 0.502077 Y\n0.749039 0.748947 0.501413 Y\n0.363378 0.862795 0.273766 Mn\n0.872595 0.374154 0.253194 Mn\n0.131376 0.631950 0.736839 Co\n0.633005 0.122452 0.744248 Co\n0.497353 0.998691 0.002874 O\n0.001906 0.508639 0.989690 O\n0.414739 0.916263 0.685239 O\n0.899277 0.400124 0.685711 O\n0.923874 0.894239 0.682631 O\n0.391066 0.424139 0.685964 O\n0.581774 0.081550 0.315431 O\n0.102416 0.602612 0.316006 O\n0.096216 0.082785 0.321102 O\n0.580910 0.594647 0.324307 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Mn",
"Co",
"O"
],
"chemical_system": "Ba-Co-Mn-O-Y",
"density": 5.754948654515487,
"density_atomic": 0.07424736695740891,
"volume": 242.4328395419797,
"volume_molar": 8.110914914268308,
"formula_full": "Ba2 Y2 Mn2 Co2 O10",
"formula_reduced": "BaYMnCoO5",
"formula_anonymous": "ABCDE5",
"energy": -145.47816415,
"energy_per_atom": -8.082120230555555,
"energy_above_hull": null,
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"band_gap": 0.9489,
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"updated_at": "2021-11-28T01:36:36.429000Z",
"spacegroup": 42
},
{
"id": "mp-669547",
"created_at": "2022-09-04T14:44:00.472813Z",
"structure_string": "Re16 Si8\n1.0\n10.027594 0.000000 0.000000\n0.000000 5.858511 0.000000\n0.000000 0.404684 5.959204\nRe Si\n16 8\ndirect\n0.069586 0.424052 0.809663 Re\n0.569586 0.575948 0.690337 Re\n0.169389 0.388152 0.401926 Re\n0.531702 0.883607 0.325151 Re\n0.690459 0.262457 0.416701 Re\n0.468298 0.116393 0.674849 Re\n0.430414 0.424052 0.309663 Re\n0.309541 0.737543 0.583299 Re\n0.809541 0.262457 0.916701 Re\n0.669389 0.611848 0.098074 Re\n0.968298 0.883607 0.825151 Re\n0.031702 0.116393 0.174849 Re\n0.190459 0.737543 0.083299 Re\n0.830611 0.611848 0.598074 Re\n0.930414 0.575948 0.190337 Re\n0.330611 0.388152 0.901926 Re\n0.296838 0.058240 0.265792 Si\n0.065203 0.785313 0.472400 Si\n0.934797 0.214687 0.527600 Si\n0.434797 0.785313 0.972400 Si\n0.796838 0.941760 0.234208 Si\n0.703162 0.941760 0.734208 Si\n0.203162 0.058240 0.765792 Si\n0.565203 0.214687 0.027600 Si\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Re-Si",
"density": 15.197383344245065,
"density_atomic": 0.06855497825666519,
"volume": 350.0839852963796,
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"formula_full": "Re16 Si8",
"formula_reduced": "Re2Si",
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"energy": -239.32778726,
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"updated_at": "2021-11-28T01:36:11.785000Z",
"spacegroup": 14
},
{
"id": "mp-1221896",
"created_at": "2022-09-04T14:44:00.481798Z",
"structure_string": "Mn2 Cu1 Sb2 Pt1\n1.0\n7.259831 -2.191772 0.000000\n7.259831 2.191772 0.000000\n6.598126 0.000000 3.738147\nMn Cu Sb Pt\n2 1 2 1\ndirect\n0.750468 0.750468 0.750468 Mn\n0.249373 0.249373 0.249373 Mn\n0.124613 0.124613 0.124613 Cu\n0.002237 0.002237 0.002237 Sb\n0.497971 0.497971 0.497971 Sb\n0.625338 0.625338 0.625338 Pt\n",
"nsites": 6,
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"elements": [
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"Pt"
],
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"density": 8.543007284209356,
"density_atomic": 0.05043627378400792,
"volume": 118.96199996246452,
"volume_molar": 11.9400984810846,
"formula_full": "Mn2 Cu1 Sb2 Pt1",
"formula_reduced": "Mn2CuSb2Pt",
"formula_anonymous": "ABC2D2",
"energy": -37.93933563,
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"updated_at": "2021-11-28T01:36:30.637000Z",
"spacegroup": 160
},
{
"id": "mp-1174869",
"created_at": "2022-09-04T14:44:00.482781Z",
"structure_string": "Li14 Mn4 Co6 O24\n1.0\n-5.634208 -0.297191 -1.355152\n-2.892347 -0.188828 5.895137\n1.227263 11.583395 3.301831\nLi Mn Co O\n14 4 6 24\ndirect\n0.583165 0.333146 0.833057 Li\n0.083513 0.333619 0.833635 Li\n0.125164 0.002770 0.252120 Li\n0.623491 0.003642 0.252261 Li\n0.541503 0.663715 0.414600 Li\n0.043194 0.662936 0.414430 Li\n0.973538 0.333205 0.592945 Li\n0.468905 0.335544 0.589426 Li\n0.197835 0.330892 0.077311 Li\n0.693260 0.333223 0.073770 Li\n0.373031 0.017593 0.749801 Li\n0.872387 0.017424 0.749795 Li\n0.293581 0.649328 0.916829 Li\n0.794110 0.649541 0.916840 Li\n0.987314 0.014417 0.994999 Mn\n0.487079 0.014044 0.995071 Mn\n0.179637 0.652731 0.671582 Mn\n0.679398 0.652274 0.671640 Mn\n0.333299 0.333308 0.333334 Co\n0.833323 0.333316 0.333326 Co\n0.259033 0.001512 0.500836 Co\n0.758639 0.000693 0.501735 Co\n0.907988 0.666024 0.164910 Co\n0.407641 0.665097 0.165838 Co\n0.293076 0.995825 0.110801 O\n0.793459 0.996105 0.111302 O\n0.373661 0.670822 0.555879 O\n0.873228 0.670528 0.555328 O\n0.155054 0.329263 0.448915 O\n0.644789 0.329571 0.446868 O\n0.021822 0.337056 0.219789 O\n0.511533 0.337374 0.217746 O\n0.729206 0.666531 0.282963 O\n0.231957 0.662487 0.283519 O\n0.434684 0.004102 0.383145 O\n0.937438 0.000065 0.383709 O\n0.079079 0.985048 0.619860 O\n0.580552 0.984158 0.620022 O\n0.086121 0.682562 0.046630 O\n0.587517 0.681678 0.046799 O\n0.472828 0.670202 0.777252 O\n0.972858 0.669918 0.777330 O\n0.193854 0.996535 0.889347 O\n0.693832 0.996827 0.889341 O\n0.400346 0.306883 0.963177 O\n0.900847 0.307052 0.963539 O\n0.765936 0.359598 0.703140 O\n0.266294 0.359816 0.703506 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.087928092634247,
"density_atomic": 0.1120583682091915,
"volume": 428.34819716804367,
"volume_molar": 5.374110703412901,
"formula_full": "Li14 Mn4 Co6 O24",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -315.65821814,
"energy_per_atom": -6.576212877916666,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:11.663000Z",
"spacegroup": 2
},
{
"id": "mp-1517962",
"created_at": "2022-09-04T14:44:00.487201Z",
"structure_string": "Na1 Tb1 Mn1 W1 O6\n1.0\n0.000000 -4.005617 -4.005617\n4.005617 0.000000 -4.005617\n4.005617 -4.005617 0.000000\nNa Tb Mn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Tb\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.740813 0.259187 0.259187 O\n0.259187 0.740813 0.740813 O\n0.740813 0.259187 0.740813 O\n0.259187 0.740813 0.259187 O\n0.740813 0.740813 0.259187 O\n0.259187 0.259187 0.740813 O\n",
"nsites": 10,
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"elements": [
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"Mn",
"W",
"O"
],
"chemical_system": "Mn-Na-O-Tb-W",
"density": 6.6748348872217385,
"density_atomic": 0.0777968010840569,
"volume": 128.53998957097642,
"volume_molar": 7.74085910485352,
"formula_full": "Na1 Tb1 Mn1 W1 O6",
"formula_reduced": "NaTbMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -81.94526882999997,
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"updated_at": "2021-11-28T01:36:22.684000Z",
"spacegroup": 216
},
{
"id": "mp-556565",
"created_at": "2022-09-04T14:44:01.594542Z",
"structure_string": "K2 Br2 F8\n1.0\n-3.028473 3.028473 6.283564\n3.028473 -3.028473 6.283564\n3.028473 3.028473 -6.283564\nK Br F\n2 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.750000 0.250000 0.500000 Br\n0.250000 0.750000 0.500000 Br\n0.026877 0.526877 0.803581 F\n0.276704 0.776704 0.803581 F\n0.223296 0.026877 0.500000 F\n0.526877 0.723296 0.500000 F\n0.776704 0.973123 0.500000 F\n0.973123 0.473123 0.196419 F\n0.723296 0.223296 0.196419 F\n0.473123 0.276704 0.500000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"Br",
"F"
],
"chemical_system": "Br-F-K",
"density": 2.809254952514513,
"density_atomic": 0.052055641118902214,
"volume": 230.5225666626669,
"volume_molar": 11.568661206658863,
"formula_full": "K2 Br2 F8",
"formula_reduced": "KBrF4",
"formula_anonymous": "ABC4",
"energy": -39.89572584,
"energy_per_atom": -3.32464382,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.19972584,
"band_gap": 0.0639,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9977407,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.615000Z",
"spacegroup": 140
},
{
"id": "mp-755808",
"created_at": "2022-09-04T14:44:00.485410Z",
"structure_string": "Li4 Mn2 P4 O14\n1.0\n2.563259 4.813031 0.000000\n-2.563259 4.813031 0.000000\n0.000000 2.786562 11.449807\nLi Mn P O\n4 2 4 14\ndirect\n0.101144 0.630976 0.638404 Li\n0.369024 0.898856 0.861596 Li\n0.630976 0.101144 0.138404 Li\n0.898856 0.369024 0.361596 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.264732 0.665537 0.373958 P\n0.334463 0.735268 0.126042 P\n0.665537 0.264732 0.873958 P\n0.735268 0.334463 0.626042 P\n0.501390 0.272570 0.610707 O\n0.659732 0.592274 0.145254 O\n0.220833 0.004162 0.034150 O\n0.131172 0.868828 0.250000 O\n0.727430 0.498610 0.889293 O\n0.995838 0.779167 0.465850 O\n0.407726 0.340268 0.354746 O\n0.592274 0.659732 0.645254 O\n0.004162 0.220833 0.534150 O\n0.272570 0.501390 0.110707 O\n0.868828 0.131172 0.750000 O\n0.779167 0.995838 0.965850 O\n0.340268 0.407726 0.854746 O\n0.498610 0.727430 0.389293 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8537960815844006,
"density_atomic": 0.08495167181294211,
"volume": 282.51356904248325,
"volume_molar": 7.088901997432553,
"formula_full": "Li4 Mn2 P4 O14",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -178.72089400000002,
"energy_per_atom": -7.446703916666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.766894,
"band_gap": 2.3365,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9983593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.205000Z",
"spacegroup": 15
}
]
}