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{
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"results": [
{
"id": "mp-1213648",
"created_at": "2022-09-04T14:39:47.658450Z",
"structure_string": "Cs2 Tm2 Mn2 Se6\n1.0\n2.108374 -8.107918 0.000000\n2.108374 8.107918 0.000000\n0.000000 0.000000 10.951679\nCs Tm Mn Se\n2 2 2 6\ndirect\n0.256958 0.743042 0.250000 Cs\n0.743042 0.256958 0.750000 Cs\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.536790 0.463210 0.250000 Mn\n0.463210 0.536790 0.750000 Mn\n0.614428 0.385572 0.054767 Se\n0.385572 0.614428 0.945233 Se\n0.385572 0.614428 0.554767 Se\n0.614428 0.385572 0.445233 Se\n0.945623 0.054377 0.250000 Se\n0.054377 0.945623 0.750000 Se\n",
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"formula_full": "Cs2 Tm2 Mn2 Se6",
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"spacegroup": 63
},
{
"id": "mp-1387950",
"created_at": "2022-09-04T14:41:31.756670Z",
"structure_string": "Zn2 Fe2 F10\n1.0\n3.140984 4.330211 0.000000\n-3.140984 4.330211 0.000000\n0.000000 3.415240 6.829190\nZn Fe F\n2 2 10\ndirect\n0.526600 0.473400 0.250000 Zn\n0.473400 0.526600 0.750000 Zn\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.114012 0.885988 0.750000 F\n0.885988 0.114012 0.250000 F\n0.723953 0.781668 0.635372 F\n0.218332 0.276047 0.864628 F\n0.687218 0.285380 0.955073 F\n0.714620 0.312782 0.544927 F\n0.312782 0.714620 0.044927 F\n0.285380 0.687218 0.455073 F\n0.781668 0.723953 0.135372 F\n0.276047 0.218332 0.364628 F\n",
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"elements": [
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],
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"volume": 185.7693127477263,
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"formula_full": "Zn2 Fe2 F10",
"formula_reduced": "ZnFeF5",
"formula_anonymous": "ABC5",
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"updated_at": "2021-11-28T01:35:21.292000Z",
"spacegroup": 15
},
{
"id": "mp-1223661",
"created_at": "2022-09-04T14:42:29.040757Z",
"structure_string": "K2 Mg2 Fe2 P4 O16\n1.0\n2.746940 9.438881 0.000000\n-2.746940 9.438881 0.000000\n0.000000 4.793387 8.267058\nK Mg Fe P O\n2 2 2 4 16\ndirect\n0.755891 0.263688 0.240105 K\n0.263688 0.755891 0.740105 K\n0.350894 0.947580 0.265618 Mg\n0.947580 0.350894 0.765618 Mg\n0.053375 0.639243 0.239199 Fe\n0.639243 0.053375 0.739199 Fe\n0.839640 0.433359 0.446263 P\n0.566533 0.150211 0.058702 P\n0.150211 0.566533 0.558702 P\n0.433359 0.839640 0.946263 P\n0.943433 0.524179 0.352679 O\n0.478328 0.054256 0.147917 O\n0.054256 0.478328 0.647917 O\n0.524179 0.943433 0.852679 O\n0.339433 0.869038 0.124747 O\n0.141113 0.648216 0.373235 O\n0.648216 0.141113 0.873235 O\n0.869038 0.339433 0.624747 O\n0.802109 0.984504 0.124551 O\n0.997042 0.216628 0.367590 O\n0.216628 0.997042 0.867590 O\n0.984504 0.802109 0.624551 O\n0.435318 0.349518 0.576500 O\n0.661738 0.554735 0.932896 O\n0.554735 0.661738 0.432896 O\n0.349518 0.435318 0.076500 O\n",
"nsites": 26,
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"elements": [
"K",
"Mg",
"Fe",
"P",
"O"
],
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"density": 2.3952745840233534,
"density_atomic": 0.06064886580106906,
"volume": 428.6972172782446,
"volume_molar": 9.929519176422666,
"formula_full": "K2 Mg2 Fe2 P4 O16",
"formula_reduced": "KMgFe(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -192.33426934,
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"updated_at": "2021-11-28T01:35:49.096000Z",
"spacegroup": 9
},
{
"id": "mp-1275262",
"created_at": "2022-09-04T14:42:05.175752Z",
"structure_string": "Sr2 La2 V2 Fe2 O12\n1.0\n-3.910888 0.005680 -3.918771\n0.011159 -3.942406 -3.924245\n-3.931634 -7.900385 3.951018\nSr La V Fe O\n2 2 2 2 12\ndirect\n0.375890 0.248444 0.126733 Sr\n0.873731 0.252081 0.624365 Sr\n0.117554 0.763646 0.372079 La\n0.628008 0.744856 0.878702 La\n0.249944 0.499885 0.749672 V\n0.749370 0.500872 0.250681 V\n0.999836 0.000430 0.997761 Fe\n0.499900 0.000185 0.502567 Fe\n0.631607 0.249927 0.373678 O\n0.126995 0.253900 0.872239 O\n0.624414 0.750752 0.373270 O\n0.128421 0.743292 0.873574 O\n0.117383 0.250439 0.373611 O\n0.619822 0.253638 0.872204 O\n0.871699 0.744911 0.124671 O\n0.372290 0.747027 0.627993 O\n0.877501 0.245760 0.127660 O\n0.370723 0.258308 0.625822 O\n0.384829 0.744558 0.124592 O\n0.880084 0.747091 0.628126 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-La-O-Sr-V",
"density": 5.8591146335683755,
"density_atomic": 0.0821889707496691,
"volume": 243.34165299278337,
"volume_molar": 7.327188435468083,
"formula_full": "Sr2 La2 V2 Fe2 O12",
"formula_reduced": "SrLaVFeO6",
"formula_anonymous": "ABCDE6",
"energy": -164.63956852,
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"energy_uncorrected": -148.48356852,
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"updated_at": "2021-11-28T01:35:33.105000Z",
"spacegroup": 8
},
{
"id": "mp-1174766",
"created_at": "2022-09-04T14:41:57.046650Z",
"structure_string": "Li5 Mn3 O8\n1.0\n2.952997 0.000000 0.000000\n0.190616 5.085593 0.000000\n1.243386 0.553641 9.686119\nLi Mn O\n5 3 8\ndirect\n0.116491 0.387699 0.772887 Li\n0.883509 0.612301 0.227113 Li\n0.609937 0.868893 0.765108 Li\n0.390063 0.131107 0.234892 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.750485 0.249675 0.499726 Mn\n0.249515 0.750325 0.500274 Mn\n0.539410 0.165863 0.890764 O\n0.331184 0.441767 0.386514 O\n0.065122 0.712208 0.882125 O\n0.829782 0.938881 0.388507 O\n0.668816 0.558233 0.613486 O\n0.460590 0.834137 0.109236 O\n0.170218 0.061119 0.611493 O\n0.934878 0.287792 0.117875 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.7387377593068716,
"density_atomic": 0.10999313387148689,
"volume": 145.4636251994964,
"volume_molar": 5.475015165070314,
"formula_full": "Li5 Mn3 O8",
"formula_reduced": "Li5Mn3O8",
"formula_anonymous": "A3B5C8",
"energy": -109.71877586,
"energy_per_atom": -6.85742349125,
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"updated_at": "2021-11-28T01:35:35.783000Z",
"spacegroup": 2
},
{
"id": "mp-1044026",
"created_at": "2022-09-04T14:45:39.631697Z",
"structure_string": "La2 Zn2 Fe2 Ni2 O12\n1.0\n5.464061 0.000000 0.000000\n0.000000 5.303495 0.000000\n0.000000 5.277164 7.657774\nLa Zn Fe Ni O\n2 2 2 2 12\ndirect\n0.218253 0.741797 0.249786 La\n0.781747 0.741797 0.749786 La\n0.710947 0.275717 0.248308 Zn\n0.289053 0.275717 0.748308 Zn\n0.745612 0.000473 0.001497 Fe\n0.254388 0.000473 0.501497 Fe\n0.749750 0.501115 0.499297 Ni\n0.250250 0.501115 0.999297 Ni\n0.231725 0.888269 0.745826 O\n0.045308 0.251389 0.941903 O\n0.050146 0.641378 0.556444 O\n0.949854 0.641378 0.056444 O\n0.954692 0.251389 0.441903 O\n0.768275 0.888269 0.245826 O\n0.708402 0.174335 0.753617 O\n0.509924 0.707688 0.556543 O\n0.511602 0.317838 0.946778 O\n0.488398 0.317838 0.446778 O\n0.490076 0.707688 0.056543 O\n0.291598 0.174335 0.253617 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Zn",
"Fe",
"Ni",
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],
"chemical_system": "Fe-La-Ni-O-Zn",
"density": 6.208535595381433,
"density_atomic": 0.09012592762132164,
"volume": 221.91172427132364,
"volume_molar": 6.681918199281097,
"formula_full": "La2 Zn2 Fe2 Ni2 O12",
"formula_reduced": "LaZnFeNiO6",
"formula_anonymous": "ABCDE6",
"energy": -138.48858131,
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"updated_at": "2021-11-28T01:37:05.171000Z",
"spacegroup": 7
},
{
"id": "mp-1216376",
"created_at": "2022-09-04T14:41:56.829810Z",
"structure_string": "Y4 Mn2 Ge8 O24\n1.0\n7.058820 -7.133718 0.000000\n7.058820 7.133718 0.000000\n0.000000 0.000000 5.030940\nY Mn Ge O\n4 2 8 24\ndirect\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.750000 0.750000 0.500000 Y\n0.250000 0.250000 0.500000 Y\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.746343 0.478036 0.995603 Ge\n0.253657 0.521964 0.004397 Ge\n0.246343 0.978036 0.004397 Ge\n0.753657 0.021964 0.995603 Ge\n0.478036 0.746343 0.004397 Ge\n0.521964 0.253657 0.995603 Ge\n0.978036 0.246343 0.995603 Ge\n0.021964 0.753657 0.004397 Ge\n0.562962 0.668255 0.260504 O\n0.063005 0.329451 0.251967 O\n0.436995 0.170549 0.251967 O\n0.937038 0.831745 0.260504 O\n0.437038 0.331745 0.739496 O\n0.936995 0.670549 0.748033 O\n0.563005 0.829451 0.748033 O\n0.062962 0.168255 0.739496 O\n0.668255 0.562962 0.739496 O\n0.329451 0.063005 0.748033 O\n0.170549 0.436995 0.748033 O\n0.831745 0.937038 0.739496 O\n0.331745 0.437038 0.260504 O\n0.670549 0.936995 0.251967 O\n0.829451 0.563005 0.251967 O\n0.168255 0.062962 0.260504 O\n0.369290 0.630710 0.830553 O\n0.871936 0.371936 0.832014 O\n0.628064 0.128064 0.832014 O\n0.130710 0.869290 0.830553 O\n0.630710 0.369290 0.169447 O\n0.128064 0.628064 0.167986 O\n0.371936 0.871936 0.167986 O\n0.869290 0.130710 0.169447 O\n",
"nsites": 38,
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"elements": [
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"Ge",
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],
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"density": 4.688583824102501,
"density_atomic": 0.0749991632572306,
"volume": 506.67231939199604,
"volume_molar": 8.0296105962481,
"formula_full": "Y4 Mn2 Ge8 O24",
"formula_reduced": "Y2Mn(GeO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -300.80209106,
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"updated_at": "2021-11-28T01:35:31.356000Z",
"spacegroup": 67
},
{
"id": "mp-1212774",
"created_at": "2022-09-04T14:42:54.103248Z",
"structure_string": "Fe2 P2 H6 C2 O14\n1.0\n5.113220 0.000000 0.000000\n-1.653097 7.539342 0.000000\n-2.396406 -1.452044 7.268097\nFe P H C O\n2 2 6 2 14\ndirect\n0.451166 0.708209 0.740638 Fe\n0.548834 0.291791 0.259362 Fe\n0.853198 0.704276 0.459022 P\n0.146802 0.295724 0.540978 P\n0.749134 0.963072 0.395712 H\n0.250866 0.036928 0.604288 H\n0.274554 0.363670 0.934210 H\n0.725446 0.636330 0.065790 H\n0.933181 0.677156 0.948017 H\n0.066819 0.322844 0.051983 H\n0.620592 0.052467 0.971892 C\n0.379408 0.947533 0.028108 C\n0.704354 0.676276 0.597228 O\n0.295646 0.323724 0.402772 O\n0.732299 0.622789 0.940234 O\n0.267701 0.377211 0.059766 O\n0.262444 0.785482 0.945264 O\n0.737556 0.214518 0.054736 O\n0.741715 0.840759 0.333954 O\n0.258285 0.159241 0.666046 O\n0.804979 0.533881 0.315967 O\n0.195021 0.466119 0.684033 O\n0.683615 0.968248 0.846923 O\n0.316385 0.031752 0.153077 O\n0.181262 0.795494 0.554617 O\n0.818738 0.204506 0.445383 O\n",
"nsites": 26,
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"elements": [
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"P",
"H",
"C",
"O"
],
"chemical_system": "C-Fe-H-O-P",
"density": 2.5347658385267615,
"density_atomic": 0.0927950286084444,
"volume": 280.18742372189956,
"volume_molar": 6.489723480134778,
"formula_full": "Fe2 P2 H6 C2 O14",
"formula_reduced": "FePH3CO7",
"formula_anonymous": "ABCD3E7",
"energy": -182.64608625,
"energy_per_atom": -7.024849471153846,
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"updated_at": "2021-11-28T01:35:58.062000Z",
"spacegroup": 2
},
{
"id": "mp-1100571",
"created_at": "2022-09-04T14:42:19.447083Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.882268 0.000000 0.000000\n0.000000 5.873829 0.000000\n0.000000 0.067181 17.054168\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.750420 0.871085 Li\n0.500000 0.256059 0.624354 Li\n0.500000 0.754258 0.378275 Li\n0.000000 0.995329 0.740239 Li\n0.000000 0.504910 0.503686 Li\n0.000000 0.000995 0.251478 Li\n0.500000 0.250361 0.128637 Li\n0.000000 0.497606 0.001765 Li\n0.500000 0.744609 0.624223 Li\n0.000000 0.001133 0.000810 Mn\n0.000000 0.503268 0.742068 Mn\n0.000000 0.993428 0.514035 Co\n0.000000 0.497793 0.252340 Co\n0.500000 0.241729 0.376211 Co\n0.500000 0.748534 0.129231 Co\n0.500000 0.250931 0.870901 Co\n0.500000 0.770858 0.999002 O\n0.500000 0.275042 0.748283 O\n0.500000 0.775223 0.499831 O\n0.000000 0.028701 0.873292 O\n0.000000 0.502263 0.635923 O\n0.000000 0.018659 0.374620 O\n0.500000 0.267940 0.252394 O\n0.000000 0.511750 0.127384 O\n0.500000 0.723458 0.752022 O\n0.500000 0.224611 0.497316 O\n0.500000 0.732081 0.247808 O\n0.000000 0.001886 0.619401 O\n0.000000 0.482928 0.372880 O\n0.000000 0.988231 0.124119 O\n0.500000 0.230603 0.998824 O\n0.000000 0.474401 0.867562 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 4.158168448101938,
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"volume": 288.7262006880825,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.88032638,
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{
"id": "mp-1175987",
"created_at": "2022-09-04T14:44:06.827039Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.813401 0.000000 0.000000\n-0.065553 5.872066 0.000000\n-0.024495 -0.148406 8.291211\nLi Mn Co O\n9 2 5 16\ndirect\n0.996673 0.500987 0.993144 Li\n0.254341 0.747576 0.260792 Li\n0.258498 0.255218 0.738565 Li\n0.501400 0.503807 0.001141 Li\n0.501966 0.002883 0.502340 Li\n0.745191 0.250822 0.737615 Li\n0.743277 0.744199 0.261242 Li\n0.999317 0.998030 0.499975 Li\n0.504456 0.499997 0.499123 Li\n0.997326 0.996654 0.002577 Mn\n0.254429 0.255290 0.256941 Mn\n0.741284 0.739847 0.737289 Co\n0.499284 0.999275 0.995679 Co\n0.746095 0.256743 0.259366 Co\n0.001526 0.497594 0.498948 Co\n0.254630 0.746367 0.734679 Co\n0.757520 0.769487 0.005604 O\n0.015501 0.011891 0.236539 O\n0.998878 0.504267 0.732785 O\n0.237475 0.772126 0.988897 O\n0.237948 0.262169 0.484098 O\n0.506105 0.519672 0.760194 O\n0.495371 0.032180 0.254925 O\n0.767487 0.263932 0.480030 O\n0.237421 0.232568 0.013478 O\n0.485015 0.484706 0.244584 O\n0.501733 0.992873 0.747627 O\n0.757130 0.227836 0.021753 O\n0.771860 0.731453 0.504966 O\n0.991179 0.985851 0.769524 O\n0.004228 0.477258 0.262606 O\n0.235456 0.736440 0.512976 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.241789356352752,
"density_atomic": 0.11306047392113103,
"volume": 283.03436992774886,
"volume_molar": 5.326477548821296,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
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"energy_per_atom": -6.5215524721875,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -186.17167911,
"band_gap": 0.3992999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0005823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.538000Z",
"spacegroup": 1
},
{
"id": "mp-540998",
"created_at": "2022-09-04T14:39:20.588541Z",
"structure_string": "Fe2 Te2 Br14\n1.0\n7.053620 0.000000 0.000000\n1.034330 9.091513 0.000000\n2.495793 0.668306 10.615913\nFe Te Br\n2 2 14\ndirect\n0.497420 0.124632 0.123006 Fe\n0.758931 0.557310 0.553886 Fe\n0.954979 0.498899 0.086807 Te\n0.196843 0.933285 0.538900 Te\n0.829221 0.183638 0.070604 Br\n0.289532 0.329853 0.208956 Br\n0.483622 0.921054 0.277067 Br\n0.417241 0.048055 0.947271 Br\n0.075830 0.737206 0.126131 Br\n0.184039 0.465933 0.875184 Br\n0.667237 0.620030 0.001997 Br\n0.090594 0.613137 0.511665 Br\n0.547700 0.758568 0.646347 Br\n0.680116 0.498652 0.364409 Br\n0.718345 0.355788 0.696142 Br\n0.332552 0.170564 0.563901 Br\n0.986847 0.923378 0.759974 Br\n0.929353 0.043319 0.430252 Br\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"Te",
"Br"
],
"chemical_system": "Br-Fe-Te",
"density": 3.6235113647914488,
"density_atomic": 0.026440333645134262,
"volume": 680.7780961308894,
"volume_molar": 22.776341784583483,
"formula_full": "Fe2 Te2 Br14",
"formula_reduced": "FeTeBr7",
"formula_anonymous": "ABC7",
"energy": -61.36853303,
"energy_per_atom": -3.409362946111111,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -53.89253303000001,
"band_gap": 1.0553,
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"is_magnetic": true,
"total_magnetization": 10.0005827,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.540000Z",
"spacegroup": 1
},
{
"id": "mp-26134",
"created_at": "2022-09-04T14:46:26.003070Z",
"structure_string": "Cr4 P10 O32\n1.0\n6.766776 0.000000 0.000000\n0.000000 5.065293 0.000000\n0.000000 0.014229 18.815272\nCr P O\n4 10 32\ndirect\n0.180262 0.743802 0.406713 Cr\n0.819738 0.743802 0.906713 Cr\n0.819738 0.256198 0.593287 Cr\n0.180262 0.256198 0.093287 Cr\n0.740808 0.000000 0.750000 P\n0.123600 0.762638 0.577876 P\n0.259192 0.000000 0.250000 P\n0.459853 0.251862 0.370884 P\n0.540147 0.748138 0.629116 P\n0.876400 0.237362 0.422124 P\n0.459853 0.748138 0.129116 P\n0.123600 0.237362 0.922124 P\n0.876400 0.762638 0.077876 P\n0.540147 0.251862 0.870884 P\n0.794287 0.337025 0.492541 O\n0.976857 0.580736 0.614116 O\n0.692180 0.787577 0.132759 O\n0.023143 0.419264 0.385884 O\n0.361053 0.052476 0.418528 O\n0.976857 0.419264 0.885884 O\n0.422129 0.459426 0.114349 O\n0.053905 0.051516 0.571919 O\n0.422129 0.540574 0.385651 O\n0.856082 0.845209 0.804107 O\n0.692180 0.212423 0.367241 O\n0.409175 0.198752 0.288636 O\n0.946095 0.948484 0.428081 O\n0.946095 0.051516 0.071919 O\n0.205713 0.662975 0.507459 O\n0.023143 0.580736 0.114116 O\n0.205713 0.337025 0.992541 O\n0.143918 0.845209 0.304107 O\n0.307820 0.787577 0.632759 O\n0.856082 0.154791 0.695893 O\n0.577871 0.540574 0.885651 O\n0.590825 0.801248 0.711364 O\n0.409175 0.801248 0.211364 O\n0.053905 0.948484 0.928081 O\n0.638947 0.052476 0.918528 O\n0.361053 0.947524 0.081472 O\n0.577871 0.459426 0.614349 O\n0.307820 0.212423 0.867241 O\n0.143918 0.154791 0.195893 O\n0.638947 0.947524 0.581472 O\n0.794287 0.662975 0.007459 O\n0.590825 0.198752 0.788636 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 2.6513320776389255,
"density_atomic": 0.0713281497096298,
"volume": 644.9066769187435,
"volume_molar": 8.442866924931558,
"formula_full": "Cr4 P10 O32",
"formula_reduced": "Cr2P5O16",
"formula_anonymous": "A2B5C16",
"energy": -368.08838654,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:34.337000Z",
"spacegroup": 13
}
]
}