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{
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"results": [
{
"id": "mp-1221089",
"created_at": "2022-09-04T14:42:14.180721Z",
"structure_string": "Na1 Ca1 Mg1 Al1 Si4 O12\n1.0\n4.425105 4.849260 0.000000\n-4.425105 4.849260 0.000000\n0.000000 1.590380 5.076192\nNa Ca Mg Al Si O\n1 1 1 1 4 12\ndirect\n0.299541 0.700459 0.500000 Na\n0.699083 0.300917 0.000000 Ca\n0.909987 0.090013 0.500000 Mg\n0.098776 0.901224 0.000000 Al\n0.805788 0.622616 0.471006 Si\n0.377384 0.194212 0.528994 Si\n0.195754 0.384471 0.017735 Si\n0.615529 0.804246 0.982265 Si\n0.893564 0.388046 0.561063 O\n0.611954 0.106436 0.438937 O\n0.105038 0.622209 0.947980 O\n0.377791 0.894962 0.052020 O\n0.973079 0.807840 0.361246 O\n0.192160 0.026921 0.638754 O\n0.034094 0.193508 0.096958 O\n0.806492 0.965906 0.903042 O\n0.656789 0.629628 0.250844 O\n0.370372 0.343211 0.749156 O\n0.334312 0.357486 0.250378 O\n0.642514 0.665688 0.749622 O\n",
"nsites": 20,
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"elements": [
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"Al",
"Si",
"O"
],
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"density_atomic": 0.09180427588407969,
"volume": 217.8547764513038,
"volume_molar": 6.559760645140424,
"formula_full": "Na1 Ca1 Mg1 Al1 Si4 O12",
"formula_reduced": "NaCaMgAl(SiO3)4",
"formula_anonymous": "ABCDE4F12",
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"updated_at": "2021-11-28T01:35:43.426000Z",
"spacegroup": 5
},
{
"id": "mp-1233276",
"created_at": "2022-09-04T14:42:13.474832Z",
"structure_string": "K2 Mg1 Mn2 P6 H2 O20\n1.0\n7.437873 -0.361235 -0.067096\n2.162588 6.998865 -0.072851\n2.465008 1.934151 8.931116\nK Mg Mn P H O\n2 1 2 6 2 20\ndirect\n0.423539 0.546386 0.279039 K\n0.500548 0.451897 0.806407 K\n0.890664 0.108813 0.531679 Mg\n0.978968 0.509007 0.986392 Mn\n0.485543 0.010534 0.498837 Mn\n0.280654 0.143651 0.184219 P\n0.144225 0.292684 0.680758 P\n0.152281 0.880539 0.789363 P\n0.873749 0.116947 0.224171 P\n0.817856 0.710651 0.305521 P\n0.730610 0.891278 0.804409 P\n0.982919 0.515264 0.469727 H\n0.496610 0.986133 0.028437 H\n0.074568 0.084390 0.278016 O\n0.988642 0.301922 0.590155 O\n0.241813 0.325609 0.067304 O\n0.142038 0.091665 0.811972 O\n0.368066 0.161597 0.306776 O\n0.096963 0.449717 0.766772 O\n0.339420 0.274741 0.581844 O\n0.142767 0.737793 0.935523 O\n0.381939 0.960423 0.118993 O\n0.740952 0.157662 0.368733 O\n0.310712 0.834205 0.662356 O\n0.648219 0.032894 0.905998 O\n0.854035 0.258894 0.081876 O\n0.631980 0.750996 0.411420 O\n0.823660 0.584685 0.201581 O\n0.673154 0.971060 0.650164 O\n0.869013 0.912484 0.200234 O\n0.730737 0.681077 0.875515 O\n0.991952 0.638401 0.390775 O\n0.959721 0.911713 0.726461 O\n",
"nsites": 33,
"nelements": 6,
"elements": [
"K",
"Mg",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mg-Mn-O-P",
"density": 2.523703542045896,
"density_atomic": 0.06963627068679715,
"volume": 473.89097196809985,
"volume_molar": 8.64799435783367,
"formula_full": "K2 Mg1 Mn2 P6 H2 O20",
"formula_reduced": "K2MgMn2P6(HO10)2",
"formula_anonymous": "AB2C2D2E6F20",
"energy": -243.86995931,
"energy_per_atom": -7.389998766969697,
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"updated_at": "2021-11-28T01:35:41.783000Z",
"spacegroup": 1
},
{
"id": "mp-1199928",
"created_at": "2022-09-04T14:42:19.439194Z",
"structure_string": "Na4 H24 C4 N8 Cl4 O8\n1.0\n5.255093 0.000000 0.000000\n0.000000 6.668384 0.000000\n0.000000 0.000000 17.502482\nNa H C N Cl O\n4 24 4 8 4 8\ndirect\n0.311492 0.515055 0.000000 Na\n0.811492 0.484945 0.500000 Na\n0.307940 0.990622 0.000000 Na\n0.807940 0.009378 0.500000 Na\n0.733020 0.243638 0.044061 H\n0.733020 0.243638 0.955939 H\n0.233020 0.756362 0.455939 H\n0.233020 0.756362 0.544061 H\n0.845338 0.758624 0.043126 H\n0.845338 0.758624 0.956874 H\n0.345338 0.241376 0.456874 H\n0.345338 0.241376 0.543126 H\n0.764240 0.030596 0.321631 H\n0.764240 0.030596 0.678369 H\n0.264240 0.969404 0.178369 H\n0.264240 0.969404 0.821631 H\n0.878743 0.148169 0.237902 H\n0.878743 0.148169 0.762098 H\n0.378743 0.851831 0.262098 H\n0.378743 0.851831 0.737902 H\n0.288323 0.477424 0.335789 H\n0.288323 0.477424 0.664211 H\n0.788323 0.522576 0.164211 H\n0.788323 0.522576 0.835789 H\n0.193346 0.382786 0.245980 H\n0.193346 0.382786 0.754020 H\n0.693346 0.617214 0.254020 H\n0.693346 0.617214 0.745980 H\n0.020274 0.255306 0.340162 C\n0.020274 0.255306 0.659838 C\n0.520274 0.744694 0.159838 C\n0.520274 0.744694 0.840162 C\n0.866756 0.141162 0.296091 N\n0.866756 0.141162 0.703909 N\n0.366756 0.858838 0.203909 N\n0.366756 0.858838 0.796091 N\n0.178077 0.383477 0.304090 N\n0.178077 0.383477 0.695910 N\n0.678077 0.616523 0.195910 N\n0.678077 0.616523 0.804090 N\n0.067230 0.257325 0.119414 Cl\n0.067230 0.257325 0.880586 Cl\n0.567230 0.742675 0.380586 Cl\n0.567230 0.742675 0.619414 Cl\n0.615166 0.249480 0.000000 O\n0.115166 0.750520 0.500000 O\n0.966875 0.756485 0.000000 O\n0.466875 0.243515 0.500000 O\n0.015090 0.243717 0.412868 O\n0.015090 0.243717 0.587132 O\n0.515090 0.756283 0.087132 O\n0.515090 0.756283 0.912868 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Na-O",
"density": 1.4783710070519867,
"density_atomic": 0.08478181252072489,
"volume": 613.3390930665538,
"volume_molar": 7.103104523187552,
"formula_full": "Na4 H24 C4 N8 Cl4 O8",
"formula_reduced": "NaH6CN2ClO2",
"formula_anonymous": "ABCD2E2F6",
"energy": -292.07571227999995,
"energy_per_atom": -5.61684062076923,
"energy_above_hull": null,
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"band_gap": 4.8889,
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"updated_at": "2021-11-28T01:35:45.576000Z",
"spacegroup": 31
},
{
"id": "mp-1202315",
"created_at": "2022-09-04T14:42:22.519132Z",
"structure_string": "Ti2 Si14 H84 C28 Cl4 O4\n1.0\n18.594539 0.000000 0.000000\n0.000000 9.773574 0.000000\n0.000000 2.032197 10.233890\nTi Si H C Cl O\n2 14 84 28 4 4\ndirect\n0.734761 0.347608 0.405960 Ti\n0.234761 0.652392 0.594040 Ti\n0.755761 0.252518 0.116835 Si\n0.255761 0.747482 0.883165 Si\n0.891838 0.177172 0.419732 Si\n0.391838 0.822828 0.580268 Si\n0.765864 0.466010 0.957666 Si\n0.265864 0.533990 0.042334 Si\n0.868188 0.139284 0.198861 Si\n0.368188 0.860716 0.801139 Si\n0.993390 0.327259 0.435344 Si\n0.493390 0.672741 0.564656 Si\n0.664345 0.099035 0.059496 Si\n0.164345 0.900965 0.940504 Si\n0.882294 0.970549 0.589101 Si\n0.382294 0.029451 0.410899 Si\n0.680395 0.659161 0.877516 H\n0.180395 0.340839 0.122484 H\n0.632360 0.502160 0.936677 H\n0.132360 0.497840 0.063323 H\n0.670361 0.598617 0.048846 H\n0.170361 0.401383 0.951154 H\n0.832350 0.363240 0.790661 H\n0.332350 0.636760 0.209339 H\n0.738145 0.370326 0.757804 H\n0.238145 0.629674 0.242196 H\n0.791036 0.524043 0.719219 H\n0.291036 0.475957 0.280781 H\n0.833235 0.687897 0.935423 H\n0.333235 0.312103 0.064577 H\n0.834414 0.598432 0.100663 H\n0.334414 0.401568 0.899337 H\n0.892761 0.544738 0.983683 H\n0.392761 0.455262 0.016317 H\n0.934686 0.186766 0.986659 H\n0.434686 0.813234 0.013341 H\n0.952301 0.321366 0.075824 H\n0.452301 0.678634 0.924176 H\n0.995699 0.156649 0.120068 H\n0.495699 0.843351 0.879932 H\n0.916462 0.896665 0.233324 H\n0.416462 0.103335 0.766676 H\n0.822189 0.892266 0.263115 H\n0.322189 0.107734 0.736885 H\n0.855553 0.926536 0.099965 H\n0.355553 0.073464 0.900035 H\n0.025604 0.568820 0.328152 H\n0.525604 0.431180 0.671848 H\n0.985843 0.478952 0.212689 H\n0.485843 0.521048 0.787311 H\n0.930799 0.544471 0.327274 H\n0.430799 0.455529 0.672726 H\n0.043256 0.447477 0.604738 H\n0.543257 0.552523 0.395262 H\n0.948634 0.425047 0.624986 H\n0.448634 0.574953 0.375014 H\n0.008005 0.281975 0.678957 H\n0.508005 0.718025 0.321043 H\n0.084835 0.136892 0.470032 H\n0.584835 0.863108 0.529968 H\n0.079728 0.217704 0.301846 H\n0.579728 0.782296 0.698154 H\n0.125657 0.302060 0.415053 H\n0.625657 0.697940 0.584947 H\n0.651446 0.953177 0.890534 H\n0.151446 0.046823 0.109466 H\n0.716207 0.086311 0.841217 H\n0.216207 0.913689 0.158783 H\n0.739356 0.934954 0.959332 H\n0.239356 0.065046 0.040668 H\n0.560937 0.261432 0.071233 H\n0.060937 0.738568 0.928767 H\n0.586933 0.264993 0.905808 H\n0.086933 0.735007 0.094192 H\n0.535954 0.122952 0.992005 H\n0.035954 0.877048 0.007995 H\n0.598448 0.894959 0.185607 H\n0.098448 0.105041 0.814393 H\n0.687794 0.900039 0.244627 H\n0.187794 0.099961 0.755373 H\n0.621550 0.015237 0.287509 H\n0.121550 0.984763 0.712491 H\n0.956237 0.050094 0.761782 H\n0.456237 0.949906 0.238218 H\n0.864474 0.100811 0.771637 H\n0.364474 0.899189 0.228363 H\n0.890964 0.925154 0.832098 H\n0.390964 0.074846 0.167902 H\n0.779587 0.814531 0.672148 H\n0.279587 0.185469 0.327852 H\n0.748242 0.983672 0.600561 H\n0.248242 0.016328 0.399439 H\n0.775390 0.864988 0.499531 H\n0.275390 0.135012 0.500469 H\n0.934195 0.785940 0.480371 H\n0.434195 0.214060 0.519629 H\n0.002843 0.865338 0.560050 H\n0.502843 0.134662 0.439950 H\n0.943321 0.742691 0.653086 H\n0.443321 0.257309 0.346914 H\n0.678584 0.564991 0.955402 C\n0.178584 0.435009 0.044598 C\n0.783538 0.426306 0.791055 C\n0.283538 0.573694 0.208945 C\n0.838930 0.584101 0.999230 C\n0.338930 0.415899 0.000770 C\n0.944982 0.208944 0.084618 C\n0.444982 0.791056 0.915382 C\n0.864657 0.945098 0.199547 C\n0.364657 0.054902 0.800453 C\n0.982648 0.495537 0.313480 C\n0.482648 0.504463 0.686520 C\n0.998413 0.373822 0.602458 C\n0.498413 0.626178 0.397542 C\n0.078793 0.236884 0.402168 C\n0.578793 0.763116 0.597832 C\n0.696472 0.010239 0.925118 C\n0.196472 0.989761 0.074882 C\n0.579315 0.197723 0.001777 C\n0.079315 0.802277 0.998223 C\n0.641158 0.964694 0.208924 C\n0.141158 0.035306 0.791076 C\n0.900261 0.017166 0.753912 C\n0.400261 0.982834 0.246088 C\n0.787380 0.902828 0.589617 C\n0.287380 0.097172 0.410383 C\n0.947025 0.828791 0.567432 C\n0.447025 0.171209 0.432568 C\n0.737856 0.580618 0.389085 Cl\n0.237856 0.419382 0.610915 Cl\n0.647284 0.260822 0.548479 Cl\n0.147284 0.739178 0.451521 Cl\n0.719183 0.308076 0.249479 O\n0.219183 0.691924 0.750521 O\n0.819417 0.272661 0.456543 O\n0.319417 0.727339 0.543457 O\n",
"nsites": 136,
"nelements": 6,
"elements": [
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"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Si-Ti",
"density": 0.9961385600739311,
"density_atomic": 0.07312389940323359,
"volume": 1859.857052344038,
"volume_molar": 8.235530119628297,
"formula_full": "Ti2 Si14 H84 C28 Cl4 O4",
"formula_reduced": "TiSi7H42C14(ClO)2",
"formula_anonymous": "AB2C2D7E14F42",
"energy": -713.50807434,
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"updated_at": "2021-11-28T01:35:48.363000Z",
"spacegroup": 4
},
{
"id": "mp-601202",
"created_at": "2022-09-04T14:42:13.813526Z",
"structure_string": "Na4 H8 C4 S4 O16 F12\n1.0\n5.496876 0.000000 0.000000\n0.000000 6.535904 0.000000\n0.000000 0.000000 17.692024\nNa H C S O F\n4 8 4 4 16 12\ndirect\n0.750000 0.935022 0.263247 Na\n0.750000 0.435022 0.236753 Na\n0.250000 0.064978 0.736753 Na\n0.250000 0.564978 0.763247 Na\n0.606141 0.254889 0.375271 H\n0.893859 0.754889 0.124729 H\n0.106141 0.745111 0.624729 H\n0.393859 0.245111 0.875271 H\n0.393859 0.745111 0.624729 H\n0.106141 0.245111 0.875271 H\n0.893859 0.254889 0.375271 H\n0.606141 0.754889 0.124729 H\n0.250000 0.777072 0.429061 C\n0.250000 0.277072 0.070939 C\n0.750000 0.222928 0.570939 C\n0.750000 0.722928 0.929061 C\n0.250000 0.612199 0.342966 S\n0.250000 0.112199 0.157034 S\n0.750000 0.387801 0.657034 S\n0.750000 0.887801 0.842966 S\n0.750000 0.212663 0.346791 O\n0.750000 0.712663 0.153209 O\n0.250000 0.787337 0.653209 O\n0.250000 0.287337 0.846791 O\n0.250000 0.403752 0.372798 O\n0.250000 0.903752 0.127202 O\n0.750000 0.596248 0.627202 O\n0.750000 0.096248 0.872798 O\n0.473334 0.671277 0.303864 O\n0.026666 0.171277 0.196136 O\n0.973334 0.328723 0.696136 O\n0.526666 0.828723 0.803864 O\n0.526666 0.328723 0.696136 O\n0.973334 0.828723 0.803864 O\n0.026666 0.671277 0.303864 O\n0.473334 0.171277 0.196136 O\n0.250000 0.977873 0.409481 F\n0.250000 0.477873 0.090519 F\n0.750000 0.022127 0.590519 F\n0.750000 0.522127 0.909481 F\n0.450003 0.739646 0.471714 F\n0.049997 0.239646 0.028286 F\n0.950003 0.260354 0.528286 F\n0.549997 0.760354 0.971714 F\n0.549997 0.260354 0.528286 F\n0.950003 0.760354 0.971714 F\n0.049997 0.739646 0.471714 F\n0.450003 0.239646 0.028286 F\n",
"nsites": 48,
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"formula_full": "Na4 H8 C4 S4 O16 F12",
"formula_reduced": "NaH2CSO4F3",
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"energy": -273.92668939,
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},
{
"id": "mp-1234267",
"created_at": "2022-09-04T14:42:19.835131Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n6.144701 1.027982 -0.730099\n1.080447 6.487531 -0.740746\n-1.087552 -1.038941 8.812912\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.893623 0.843055 0.366194 Ca\n0.476653 0.447835 0.725047 La\n0.080922 0.134622 0.186617 La\n0.939718 0.408119 0.595987 Co\n0.537002 0.037006 0.964801 Co\n0.974221 0.535668 0.997877 Sb\n0.435737 0.930946 0.519020 Sb\n0.529879 0.457901 0.256387 Pb\n0.960966 0.948893 0.751006 Pb\n0.724414 0.097324 0.181605 O\n0.107904 0.514778 0.809484 O\n0.501385 0.079110 0.742276 O\n0.875475 0.526979 0.201811 O\n0.254268 0.758075 0.558300 O\n0.664241 0.723840 0.909361 O\n0.759874 0.198294 0.567863 O\n0.277853 0.284129 0.059811 O\n0.173243 0.234800 0.470168 O\n0.822074 0.298202 0.916077 O\n0.779592 0.707848 0.552878 O\n0.135717 0.749243 0.134095 O\n",
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"density": 6.4054122551112,
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{
"id": "mp-1177823",
"created_at": "2022-09-04T14:42:19.116055Z",
"structure_string": "Li4 V2 Fe2 P4 H4 O20\n1.0\n5.433073 0.000000 0.000000\n-2.056847 7.095623 0.000000\n-1.954744 -3.227232 9.470224\nLi V Fe P H O\n4 2 2 4 4 20\ndirect\n0.475709 0.050552 0.872965 Li\n0.975900 0.549819 0.373345 Li\n0.024100 0.450181 0.626655 Li\n0.524291 0.949448 0.127035 Li\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.476343 0.606137 0.838021 P\n0.023837 0.894220 0.661896 P\n0.976163 0.105780 0.338104 P\n0.523657 0.393863 0.161979 P\n0.621492 0.342582 0.680463 H\n0.121328 0.839374 0.180948 H\n0.878672 0.160626 0.819052 H\n0.378508 0.657418 0.319537 H\n0.869912 0.196507 0.918501 O\n0.369415 0.694175 0.419001 O\n0.658659 0.483866 0.863560 O\n0.308459 0.995919 0.654719 O\n0.159869 0.983353 0.363094 O\n0.809287 0.493676 0.153641 O\n0.434475 0.613756 0.684111 O\n0.602243 0.823875 0.943169 O\n0.933306 0.113952 0.185040 O\n0.101886 0.322974 0.443753 O\n0.898114 0.677026 0.556247 O\n0.066694 0.886048 0.814960 O\n0.397757 0.176125 0.056831 O\n0.565525 0.386244 0.315889 O\n0.190713 0.506324 0.846359 O\n0.840131 0.016647 0.636906 O\n0.691541 0.004081 0.345281 O\n0.341341 0.516134 0.136440 O\n0.630585 0.305825 0.580999 O\n0.130088 0.803493 0.081499 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.134950492483886,
"density_atomic": 0.09860664352790005,
"volume": 365.08696282531974,
"volume_molar": 6.10723633270823,
"formula_full": "Li4 V2 Fe2 P4 H4 O20",
"formula_reduced": "Li2VFeP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -257.31596616,
"energy_per_atom": -7.147665726666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.66396616,
"band_gap": 0.4264000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1663047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.651000Z",
"spacegroup": 2
}
]
}