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{
"count": 146323,
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"results": [
{
"id": "mp-770036",
"created_at": "2022-09-04T14:48:07.721652Z",
"structure_string": "Li4 Mn3 V2 Cr3 O16\n1.0\n5.862217 0.000000 0.000000\n-2.875948 5.135475 0.000000\n-0.009384 -0.093585 9.509043\nLi Mn V Cr O\n4 3 2 3 16\ndirect\n0.333829 0.663347 0.100968 Li\n0.002067 0.007194 0.004292 Li\n0.000758 0.004170 0.505926 Li\n0.663593 0.323910 0.605021 Li\n0.170690 0.341344 0.785027 Mn\n0.336883 0.171272 0.286687 Mn\n0.828374 0.168017 0.285462 Mn\n0.330889 0.677623 0.512664 V\n0.669696 0.347218 0.009482 V\n0.169354 0.830155 0.787390 Cr\n0.661514 0.830107 0.787082 Cr\n0.828663 0.659394 0.285752 Cr\n0.154966 0.805342 0.411698 O\n0.476381 0.955427 0.656195 O\n0.329849 0.657221 0.892690 O\n0.003761 0.010063 0.692290 O\n0.000039 0.002059 0.192454 O\n0.670594 0.840810 0.401719 O\n0.038097 0.514326 0.661655 O\n0.470266 0.511997 0.658317 O\n0.837392 0.671604 0.903752 O\n0.162135 0.325776 0.399508 O\n0.539615 0.493232 0.145029 O\n0.960623 0.468965 0.161978 O\n0.664643 0.327091 0.391294 O\n0.335381 0.175942 0.902368 O\n0.522633 0.038830 0.162352 O\n0.837017 0.177563 0.903111 O\n",
"nsites": 28,
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"elements": [
"Li",
"Mn",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O-V",
"density": 4.097745260715174,
"density_atomic": 0.0978089755486357,
"volume": 286.27229600290565,
"volume_molar": 6.157043079349583,
"formula_full": "Li4 Mn3 V2 Cr3 O16",
"formula_reduced": "Li4Mn3V2Cr3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -225.08370998000004,
"energy_per_atom": -8.038703927857144,
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"energy_uncorrected": -199.69070998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.155000Z",
"spacegroup": 1
},
{
"id": "mp-792972",
"created_at": "2022-09-04T14:48:08.378571Z",
"structure_string": "Mn3 Cu2 Sn1 P6 O24\n1.0\n7.464026 -4.276718 0.000000\n7.464026 4.276718 0.000000\n5.013564 0.000000 6.990435\nMn Cu Sn P O\n3 2 1 6 24\ndirect\n0.143266 0.143266 0.143266 Mn\n0.357238 0.357238 0.357238 Mn\n0.642607 0.642607 0.642607 Mn\n0.002444 0.002444 0.002444 Cu\n0.499495 0.499495 0.499495 Cu\n0.857284 0.857284 0.857284 Sn\n0.043459 0.452541 0.747388 P\n0.452541 0.747388 0.043459 P\n0.747388 0.043459 0.452541 P\n0.962328 0.535806 0.254971 P\n0.254971 0.962328 0.535806 P\n0.535806 0.254971 0.962328 P\n0.502006 0.309704 0.124002 O\n0.124002 0.502006 0.309704 O\n0.258669 0.916037 0.059439 O\n0.309704 0.124002 0.502006 O\n0.611079 0.800418 0.019824 O\n0.437297 0.578490 0.240306 O\n0.916037 0.059439 0.258669 O\n0.578490 0.240306 0.437297 O\n0.991934 0.380602 0.195592 O\n0.240306 0.437297 0.578490 O\n0.947644 0.734762 0.089000 O\n0.195592 0.991934 0.380602 O\n0.800418 0.019824 0.611079 O\n0.059439 0.258669 0.916037 O\n0.765255 0.552156 0.420991 O\n0.019824 0.611079 0.800418 O\n0.420991 0.765255 0.552156 O\n0.089000 0.947644 0.734762 O\n0.552156 0.420991 0.765255 O\n0.380602 0.195592 0.991934 O\n0.696521 0.879555 0.489887 O\n0.734762 0.089000 0.947644 O\n0.879555 0.489887 0.696521 O\n0.489887 0.696521 0.879555 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mn",
"Cu",
"Sn",
"P",
"O"
],
"chemical_system": "Cu-Mn-O-P-Sn",
"density": 3.6479936277047615,
"density_atomic": 0.08066488987300216,
"volume": 446.2908219013002,
"volume_molar": 7.465628192738113,
"formula_full": "Mn3 Cu2 Sn1 P6 O24",
"formula_reduced": "Mn3Cu2Sn(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -271.07933621,
"energy_per_atom": -7.529981561388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.58733621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.8295972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.350000Z",
"spacegroup": 146
},
{
"id": "mp-764838",
"created_at": "2022-09-04T14:48:11.996622Z",
"structure_string": "K8 Co4 P16 H40 O68\n1.0\n16.373819 0.000000 0.000000\n0.000000 7.492354 0.000000\n0.000000 0.413697 13.125561\nK Co P H O\n8 4 16 40 68\ndirect\n0.224843 0.021427 0.068544 K\n0.275157 0.521427 0.068544 K\n0.658125 0.226077 0.395577 K\n0.841875 0.726077 0.395577 K\n0.158125 0.273923 0.604423 K\n0.341875 0.773923 0.604423 K\n0.724843 0.478573 0.931456 K\n0.775157 0.978573 0.931456 K\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.880437 0.270795 0.128170 P\n0.056932 0.348400 0.133417 P\n0.619563 0.770795 0.128170 P\n0.443068 0.848400 0.133417 P\n0.877166 0.261070 0.355123 P\n0.051677 0.356749 0.358440 P\n0.622834 0.761070 0.355123 P\n0.448323 0.856749 0.358440 P\n0.551677 0.143251 0.641560 P\n0.377166 0.238930 0.644877 P\n0.948323 0.643251 0.641560 P\n0.122834 0.738930 0.644877 P\n0.556932 0.151600 0.866583 P\n0.380437 0.229205 0.871830 P\n0.943068 0.651600 0.866583 P\n0.119563 0.729205 0.871830 P\n0.461758 0.230292 0.127417 H\n0.038242 0.730292 0.127417 H\n0.553511 0.295192 0.149022 H\n0.946489 0.795192 0.149022 H\n0.669032 0.117162 0.161101 H\n0.701064 0.313221 0.164626 H\n0.830968 0.617162 0.161101 H\n0.798936 0.813221 0.164626 H\n0.329916 0.160162 0.220133 H\n0.170084 0.660162 0.220133 H\n0.280970 0.294925 0.286738 H\n0.219030 0.794925 0.286738 H\n0.476266 0.397239 0.301479 H\n0.023734 0.897239 0.301479 H\n0.452080 0.229364 0.371843 H\n0.047920 0.729364 0.371843 H\n0.222727 0.484324 0.397467 H\n0.277273 0.984324 0.397467 H\n0.307094 0.431926 0.449001 H\n0.192906 0.931926 0.449001 H\n0.807094 0.068074 0.550999 H\n0.692906 0.568074 0.550999 H\n0.722727 0.015676 0.602533 H\n0.777273 0.515676 0.602533 H\n0.952080 0.270636 0.628157 H\n0.547920 0.770636 0.628157 H\n0.976266 0.102761 0.698521 H\n0.523734 0.602761 0.698521 H\n0.780970 0.205075 0.713262 H\n0.719030 0.705075 0.713262 H\n0.829916 0.339838 0.779867 H\n0.670084 0.839838 0.779867 H\n0.201064 0.186779 0.835374 H\n0.169032 0.382838 0.838899 H\n0.298936 0.686779 0.835374 H\n0.330968 0.882838 0.838899 H\n0.053511 0.204808 0.850978 H\n0.446489 0.704808 0.850978 H\n0.961758 0.269708 0.872583 H\n0.538242 0.769708 0.872583 H\n0.891060 0.121938 0.055026 O\n0.608940 0.621938 0.055026 O\n0.076381 0.194784 0.066281 O\n0.423619 0.694784 0.066281 O\n0.397449 0.020364 0.120363 O\n0.807502 0.390967 0.116231 O\n0.102551 0.520364 0.120363 O\n0.692498 0.890967 0.116231 O\n0.960461 0.398834 0.125908 O\n0.496504 0.337587 0.134258 O\n0.539539 0.898834 0.125908 O\n0.003496 0.837587 0.134258 O\n0.653793 0.237666 0.183391 O\n0.846207 0.737666 0.183391 O\n0.285433 0.247797 0.217016 O\n0.214567 0.747797 0.217016 O\n0.884661 0.178313 0.241827 O\n0.065709 0.266716 0.249213 O\n0.615339 0.678313 0.241827 O\n0.434291 0.766716 0.249213 O\n0.954299 0.399699 0.357091 O\n0.404823 0.031252 0.365169 O\n0.802899 0.372147 0.364746 O\n0.483505 0.344346 0.369976 O\n0.545701 0.899699 0.357091 O\n0.095177 0.531252 0.365169 O\n0.697101 0.872147 0.364746 O\n0.016495 0.844346 0.369976 O\n0.262305 0.387265 0.407541 O\n0.892381 0.104753 0.428591 O\n0.237695 0.887265 0.407541 O\n0.607619 0.604753 0.428591 O\n0.069301 0.210808 0.436972 O\n0.430699 0.710808 0.436972 O\n0.569301 0.289192 0.563028 O\n0.930699 0.789192 0.563028 O\n0.392381 0.395247 0.571409 O\n0.762305 0.112735 0.592459 O\n0.107619 0.895247 0.571409 O\n0.737695 0.612735 0.592459 O\n0.983505 0.155654 0.630024 O\n0.302899 0.127853 0.635254 O\n0.904823 0.468748 0.634831 O\n0.454299 0.100301 0.642909 O\n0.516495 0.655654 0.630024 O\n0.197101 0.627853 0.635254 O\n0.595177 0.968748 0.634831 O\n0.045701 0.600301 0.642909 O\n0.565709 0.233284 0.750787 O\n0.384661 0.321687 0.758173 O\n0.934291 0.733284 0.750787 O\n0.115339 0.821687 0.758173 O\n0.785433 0.252203 0.782984 O\n0.714567 0.752203 0.782984 O\n0.153793 0.262334 0.816609 O\n0.346207 0.762334 0.816609 O\n0.996504 0.162413 0.865742 O\n0.460461 0.101166 0.874092 O\n0.503496 0.662413 0.865742 O\n0.039539 0.601166 0.874092 O\n0.307502 0.109033 0.883769 O\n0.897449 0.479636 0.879637 O\n0.192498 0.609033 0.883769 O\n0.602551 0.979636 0.879637 O\n0.576381 0.305216 0.933719 O\n0.923619 0.805216 0.933719 O\n0.391060 0.378062 0.944974 O\n0.108940 0.878062 0.944974 O\n",
"nsites": 136,
"nelements": 5,
"elements": [
"K",
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-K-O-P",
"density": 2.240257702668702,
"density_atomic": 0.08446032721066904,
"volume": 1610.2234562835138,
"volume_molar": 7.130141403524285,
"formula_full": "K8 Co4 P16 H40 O68",
"formula_reduced": "K2CoP4H10O17",
"formula_anonymous": "AB2C4D10E17",
"energy": -858.19936024,
"energy_per_atom": -6.310289413529412,
"energy_above_hull": null,
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"band_gap": 3.0405,
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"updated_at": "2021-11-28T01:38:27.209000Z",
"spacegroup": 14
},
{
"id": "mp-774911",
"created_at": "2022-09-04T14:48:06.683222Z",
"structure_string": "Ti1 Mn3 Sb2 P6 O24\n1.0\n8.867949 0.061807 0.043626\n4.519369 7.630179 0.043625\n4.519369 2.596707 7.174864\nTi Mn Sb P O\n1 3 2 6 24\ndirect\n0.853705 0.853705 0.853705 Ti\n0.153903 0.153903 0.153903 Mn\n0.349419 0.349419 0.349419 Mn\n0.647611 0.647611 0.647611 Mn\n0.011006 0.011006 0.011006 Sb\n0.501132 0.501132 0.501132 Sb\n0.248102 0.546532 0.953636 P\n0.546532 0.953636 0.248102 P\n0.953636 0.248102 0.546532 P\n0.038208 0.750817 0.459505 P\n0.459505 0.038208 0.750817 P\n0.750817 0.459505 0.038208 P\n0.108030 0.297233 0.521117 O\n0.297233 0.521117 0.108030 O\n0.060891 0.918524 0.264732 O\n0.521117 0.108030 0.297233 O\n0.987027 0.817937 0.615203 O\n0.231164 0.591769 0.446038 O\n0.264732 0.060891 0.918524 O\n0.446038 0.231164 0.591769 O\n0.200982 0.385919 0.985832 O\n0.591769 0.446038 0.231164 O\n0.080081 0.735229 0.926623 O\n0.385919 0.985832 0.200982 O\n0.615203 0.987027 0.817937 O\n0.918524 0.264732 0.060891 O\n0.411997 0.570406 0.759598 O\n0.817937 0.615203 0.987027 O\n0.570406 0.759598 0.411997 O\n0.735229 0.926623 0.080081 O\n0.759598 0.411997 0.570406 O\n0.985832 0.200982 0.385919 O\n0.488595 0.886569 0.694926 O\n0.926623 0.080081 0.735229 O\n0.694926 0.488595 0.886569 O\n0.886569 0.694926 0.488595 O\n",
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],
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"density": 3.5385097112705997,
"density_atomic": 0.07476770139602387,
"volume": 481.4913301843792,
"volume_molar": 8.054468236361023,
"formula_full": "Ti1 Mn3 Sb2 P6 O24",
"formula_reduced": "TiMn3Sb2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -284.66336481,
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"updated_at": "2021-11-28T01:38:30.306000Z",
"spacegroup": 146
},
{
"id": "mp-686765",
"created_at": "2022-09-04T14:48:07.193627Z",
"structure_string": "Y2 Ti4 Cd2 O12 F2\n1.0\n-3.547916 3.703688 5.089687\n3.547916 -3.703688 5.089687\n3.547916 3.703688 -5.089687\nY Ti Cd O F\n2 4 2 12 2\ndirect\n0.500000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.428187 0.168352 0.841515 O\n0.415401 0.165401 0.250000 O\n0.428187 0.586672 0.259835 O\n0.826837 0.168352 0.240165 O\n0.826837 0.586672 0.658485 O\n0.829103 0.579103 0.250000 O\n0.173163 0.413328 0.341515 O\n0.170897 0.420897 0.750000 O\n0.173163 0.831648 0.759835 O\n0.571813 0.413328 0.740165 O\n0.584599 0.834599 0.750000 O\n0.571813 0.831648 0.158485 O\n0.866247 0.116247 0.750000 F\n0.133753 0.883753 0.250000 F\n",
"nsites": 22,
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"elements": [
"Y",
"Ti",
"Cd",
"O",
"F"
],
"chemical_system": "Cd-F-O-Ti-Y",
"density": 5.115235582750785,
"density_atomic": 0.08223636220508107,
"volume": 267.5215611451342,
"volume_molar": 7.322965897958841,
"formula_full": "Y2 Ti4 Cd2 O12 F2",
"formula_reduced": "YTi2CdO6F",
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"energy": -179.63232476999997,
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"total_magnetization": 5.2e-05,
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"updated_at": "2021-11-28T01:38:25.959000Z",
"spacegroup": 74
},
{
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"id": "mp-1177037",
"created_at": "2022-09-04T14:48:07.833910Z",
"structure_string": "Li12 Mn6 V2 P12 O48\n1.0\n8.639409 0.000000 0.000000\n0.121898 8.715322 0.000000\n0.436192 0.148889 12.346936\nLi Mn V P O\n12 6 2 12 48\ndirect\n0.918889 0.080837 0.695528 Li\n0.921885 0.697494 0.758723 Li\n0.791637 0.781316 0.176645 Li\n0.707502 0.278944 0.326397 Li\n0.575668 0.192904 0.739740 Li\n0.577812 0.584463 0.802753 Li\n0.422114 0.418244 0.198360 Li\n0.421209 0.805317 0.264161 Li\n0.291528 0.718960 0.672455 Li\n0.208695 0.216521 0.827175 Li\n0.087957 0.305167 0.238152 Li\n0.081535 0.917177 0.303070 Li\n0.748474 0.036935 0.897985 Mn\n0.747882 0.957776 0.391208 Mn\n0.251769 0.040876 0.608564 Mn\n0.246901 0.542360 0.890029 Mn\n0.252420 0.962594 0.101169 Mn\n0.248642 0.463706 0.398947 Mn\n0.752005 0.531955 0.607843 V\n0.753189 0.459190 0.110466 V\n0.964858 0.250851 0.492798 P\n0.895892 0.382852 0.852010 P\n0.899183 0.100317 0.153840 P\n0.600845 0.598413 0.350284 P\n0.602302 0.886028 0.640513 P\n0.539314 0.748900 0.005975 P\n0.461037 0.247498 0.997114 P\n0.396519 0.115922 0.359961 P\n0.396145 0.400627 0.657817 P\n0.100569 0.901644 0.844665 P\n0.105448 0.617739 0.139754 P\n0.038576 0.746883 0.504974 P\n0.951199 0.866083 0.433370 O\n0.918613 0.893308 0.849503 O\n0.929293 0.679282 0.595449 O\n0.930580 0.595740 0.165674 O\n0.898544 0.369760 0.573188 O\n0.857034 0.213450 0.820380 O\n0.851380 0.408896 0.971494 O\n0.858455 0.980388 0.246614 O\n0.845768 0.264749 0.188187 O\n0.832670 0.176559 0.434071 O\n0.829655 0.043601 0.051711 O\n0.805057 0.502106 0.781860 O\n0.694655 0.005407 0.702003 O\n0.672930 0.547008 0.455020 O\n0.670724 0.667110 0.068164 O\n0.649827 0.758801 0.307433 O\n0.634568 0.897514 0.517416 O\n0.639692 0.717442 0.678215 O\n0.641081 0.475956 0.260439 O\n0.608931 0.868603 0.926507 O\n0.570521 0.178386 0.905567 O\n0.577399 0.393502 0.653233 O\n0.573526 0.093739 0.334488 O\n0.546836 0.360561 0.068211 O\n0.454502 0.635345 0.934926 O\n0.424953 0.908445 0.665419 O\n0.418678 0.608309 0.355225 O\n0.431221 0.818167 0.097261 O\n0.397197 0.125337 0.077962 O\n0.358211 0.524783 0.748225 O\n0.358936 0.285444 0.322346 O\n0.365034 0.105890 0.483194 O\n0.348262 0.239645 0.698065 O\n0.327361 0.324962 0.937173 O\n0.323803 0.457545 0.555305 O\n0.303859 0.996579 0.298697 O\n0.201694 0.497771 0.202191 O\n0.172040 0.957024 0.946501 O\n0.172966 0.821131 0.561433 O\n0.151483 0.739566 0.806049 O\n0.138952 0.023088 0.752407 O\n0.134473 0.604491 0.016122 O\n0.141755 0.787034 0.174717 O\n0.099558 0.627194 0.421877 O\n0.071515 0.402049 0.829919 O\n0.074549 0.320423 0.402329 O\n0.080454 0.109273 0.150575 O\n0.051208 0.132140 0.564809 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.955143663996865,
"density_atomic": 0.08605246554787783,
"volume": 929.6654022712415,
"volume_molar": 6.9982198902243,
"formula_full": "Li12 Mn6 V2 P12 O48",
"formula_reduced": "Li6Mn3V(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -606.78516233,
"energy_per_atom": -7.584814529125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.40116233,
"band_gap": 0.5279999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.421000Z",
"spacegroup": 1
},
{
"id": "mp-770988",
"created_at": "2022-09-04T14:48:12.497541Z",
"structure_string": "Na4 Co2 P2 C2 O14\n1.0\n6.441637 0.000000 0.000000\n0.000000 5.267138 0.000000\n0.000000 0.251667 8.963323\nNa Co P C O\n4 2 2 2 14\ndirect\n0.496902 0.237509 0.234485 Na\n0.003098 0.237509 0.234485 Na\n0.503098 0.762491 0.765515 Na\n0.996902 0.762491 0.765515 Na\n0.750000 0.783716 0.348627 Co\n0.250000 0.216284 0.651373 Co\n0.250000 0.711979 0.426614 P\n0.750000 0.288021 0.573386 P\n0.750000 0.722327 0.074596 C\n0.250000 0.277673 0.925404 C\n0.250000 0.312301 0.063266 O\n0.750000 0.946507 0.134259 O\n0.750000 0.533584 0.174277 O\n0.055259 0.796148 0.335028 O\n0.444741 0.796148 0.335028 O\n0.750000 0.156989 0.421641 O\n0.250000 0.416740 0.448808 O\n0.750000 0.583260 0.551192 O\n0.250000 0.843011 0.578359 O\n0.555259 0.203852 0.664972 O\n0.944741 0.203852 0.664972 O\n0.250000 0.466416 0.825723 O\n0.250000 0.053493 0.865741 O\n0.750000 0.687699 0.936734 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Na",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Na-O-P",
"density": 2.8381390966122266,
"density_atomic": 0.07891712405101149,
"volume": 304.1165056203336,
"volume_molar": 7.630968351187417,
"formula_full": "Na4 Co2 P2 C2 O14",
"formula_reduced": "Na2CoPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -168.49138901,
"energy_per_atom": -7.020474542083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.59738901,
"band_gap": 0.8388000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:35.278000Z",
"spacegroup": 11
}
]
}