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{
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{
"id": "mp-553310",
"created_at": "2022-09-04T14:43:03.199547Z",
"structure_string": "Cs2 Cu2 O4\n1.0\n2.687656 -6.089920 0.000000\n2.687656 6.089920 0.000000\n0.000000 0.000000 5.515052\nCs Cu O\n2 2 4\ndirect\n0.317023 0.682977 0.750000 Cs\n0.682977 0.317023 0.250000 Cs\n0.001886 0.998114 0.750000 Cu\n0.998114 0.001886 0.250000 Cu\n0.100781 0.899219 0.003293 O\n0.899219 0.100781 0.996707 O\n0.899219 0.100781 0.503293 O\n0.100781 0.899219 0.496707 O\n",
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{
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"structure_string": "Rb4 Te2 W6 O24\n1.0\n3.711043 -6.427715 0.000000\n3.711043 6.427715 0.000000\n0.000000 0.000000 12.497369\nRb Te W O\n4 2 6 24\ndirect\n0.333333 0.666667 0.878299 Rb\n0.666667 0.333333 0.378299 Rb\n0.666667 0.333333 0.996702 Rb\n0.333333 0.666667 0.496702 Rb\n0.000000 0.000000 0.431158 Te\n0.000000 0.000000 0.931158 Te\n0.662295 0.831147 0.170284 W\n0.337705 0.168853 0.670284 W\n0.168853 0.831147 0.170284 W\n0.168853 0.337705 0.170284 W\n0.831147 0.168853 0.670284 W\n0.831147 0.662295 0.670284 W\n0.193975 0.806025 0.311021 O\n0.131304 0.868696 0.003870 O\n0.911557 0.455779 0.632768 O\n0.248029 0.124014 0.180427 O\n0.131304 0.262608 0.003870 O\n0.124014 0.248029 0.680427 O\n0.806025 0.193975 0.811021 O\n0.806025 0.612051 0.811021 O\n0.875986 0.124014 0.180427 O\n0.124014 0.875986 0.680427 O\n0.387949 0.193975 0.811021 O\n0.455779 0.544221 0.132768 O\n0.193975 0.387949 0.311021 O\n0.088443 0.544221 0.132768 O\n0.544221 0.088443 0.632768 O\n0.544221 0.455779 0.632768 O\n0.612051 0.806025 0.311021 O\n0.868696 0.131304 0.503870 O\n0.868696 0.737392 0.503870 O\n0.262608 0.131304 0.503870 O\n0.737392 0.868696 0.003870 O\n0.875986 0.751971 0.180427 O\n0.751971 0.875986 0.680427 O\n0.455779 0.911557 0.132768 O\n",
"nsites": 36,
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"elements": [
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"W",
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],
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"density_atomic": 0.060381140688170784,
"volume": 596.212651660831,
"volume_molar": 9.97354586442881,
"formula_full": "Rb4 Te2 W6 O24",
"formula_reduced": "Rb2Te(WO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -284.16032878,
"energy_per_atom": -7.893342466111111,
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"spacegroup": 186
},
{
"id": "mp-1226896",
"created_at": "2022-09-04T14:43:03.246681Z",
"structure_string": "Ce4 Ge4 Ir2 Rh2\n1.0\n4.420837 0.000000 0.000000\n0.000000 7.069452 0.000000\n0.000000 0.000000 7.607083\nCe Ge Ir Rh\n4 4 2 2\ndirect\n0.500000 0.514616 0.549629 Ce\n0.500000 0.014616 0.450371 Ce\n0.000000 0.487447 0.949032 Ce\n0.000000 0.987448 0.050968 Ce\n0.500000 0.181501 0.834102 Ge\n0.500000 0.681501 0.165898 Ge\n0.000000 0.818998 0.666650 Ge\n0.000000 0.318998 0.333350 Ge\n0.500000 0.787981 0.838241 Ir\n0.500000 0.287981 0.161759 Ir\n0.000000 0.209457 0.661019 Rh\n0.000000 0.709457 0.338981 Rh\n",
"nsites": 12,
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"elements": [
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"Rh"
],
"chemical_system": "Ce-Ge-Ir-Rh",
"density": 10.066667768158023,
"density_atomic": 0.050474594517708464,
"volume": 237.74336603714428,
"volume_molar": 11.931033458599051,
"formula_full": "Ce4 Ge4 Ir2 Rh2",
"formula_reduced": "Ce2Ge2IrRh",
"formula_anonymous": "ABC2D2",
"energy": -85.40821806,
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"updated_at": "2021-11-28T01:35:56.355000Z",
"spacegroup": 26
},
{
"id": "mp-651160",
"created_at": "2022-09-04T14:43:03.256111Z",
"structure_string": "Gd6 N2 Cl12\n1.0\n7.159264 0.000000 0.000000\n3.432599 7.456407 0.000000\n3.192785 1.258411 9.153316\nGd N Cl\n6 2 12\ndirect\n0.588401 0.084527 0.687581 Gd\n0.720332 0.427908 0.779792 Gd\n0.258919 0.583418 0.626220 Gd\n0.279668 0.572092 0.220208 Gd\n0.411599 0.915473 0.312419 Gd\n0.741081 0.416582 0.373780 Gd\n0.408035 0.632857 0.376737 N\n0.591965 0.367143 0.623263 N\n0.301200 0.583429 0.910141 Cl\n0.288877 0.898156 0.085304 Cl\n0.000000 0.000000 0.500000 Cl\n0.824631 0.718036 0.797640 Cl\n0.163993 0.260157 0.791611 Cl\n0.711123 0.101844 0.914696 Cl\n0.531420 0.177345 0.395149 Cl\n0.175369 0.281964 0.202360 Cl\n0.468580 0.822655 0.604851 Cl\n0.698800 0.416571 0.089859 Cl\n0.836007 0.739843 0.208389 Cl\n0.000000 0.500000 0.500000 Cl\n",
"nsites": 20,
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"elements": [
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"N",
"Cl"
],
"chemical_system": "Cl-Gd-N",
"density": 4.747372767705353,
"density_atomic": 0.040931113263218105,
"volume": 488.62584976335313,
"volume_molar": 14.712868231247626,
"formula_full": "Gd6 N2 Cl12",
"formula_reduced": "Gd3NCl6",
"formula_anonymous": "AB3C6",
"energy": -174.99408754,
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"updated_at": "2021-11-28T01:35:57.372000Z",
"spacegroup": 2
},
{
"id": "mp-1183524",
"created_at": "2022-09-04T14:43:03.263858Z",
"structure_string": "Bi4 O6\n1.0\n5.068219 -3.191063 0.000000\n5.068219 3.191063 0.000000\n3.059055 0.000000 5.148971\nBi O\n4 6\ndirect\n0.864011 0.864011 0.864011 Bi\n0.635989 0.635989 0.635989 Bi\n0.364011 0.364011 0.364011 Bi\n0.135989 0.135989 0.135989 Bi\n0.505264 0.994736 0.250000 O\n0.250000 0.505264 0.994736 O\n0.994736 0.250000 0.505264 O\n0.005264 0.750000 0.494736 O\n0.750000 0.494736 0.005264 O\n0.494736 0.005264 0.750000 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Bi-O",
"density": 9.291495162899622,
"density_atomic": 0.06004250562944101,
"volume": 166.5486790594002,
"volume_molar": 10.029795886877723,
"formula_full": "Bi4 O6",
"formula_reduced": "Bi2O3",
"formula_anonymous": "A2B3",
"energy": -61.37656242,
"energy_per_atom": -6.137656242,
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"updated_at": "2021-11-28T01:36:04.081000Z",
"spacegroup": 167
},
{
"id": "mp-1176160",
"created_at": "2022-09-04T14:43:03.304504Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.959821 0.000000 0.000000\n-0.108307 5.102724 0.000000\n-0.867575 -1.227169 19.181693\nLi Mn Co O\n9 2 5 16\ndirect\n0.010505 0.607718 0.874091 Li\n0.491851 0.752497 0.749920 Li\n0.995923 0.876640 0.625688 Li\n0.498596 0.001760 0.500754 Li\n0.002845 0.123006 0.375014 Li\n0.499404 0.249213 0.250070 Li\n0.995371 0.382901 0.126819 Li\n0.507732 0.491463 0.995965 Li\n0.488989 0.139876 0.876583 Li\n0.000858 0.011044 0.995900 Mn\n0.998409 0.494949 0.500231 Mn\n0.996337 0.249295 0.755367 Co\n0.493031 0.369091 0.627502 Co\n0.505150 0.626179 0.373983 Co\n0.003238 0.748921 0.250117 Co\n0.510162 0.867603 0.124720 Co\n0.481465 0.838235 0.945416 O\n0.001155 0.973254 0.803853 O\n0.532498 0.084175 0.687580 O\n0.986286 0.205704 0.562211 O\n0.532436 0.322165 0.436857 O\n0.998836 0.464225 0.313170 O\n0.547935 0.574910 0.191021 O\n0.018608 0.716504 0.065050 O\n0.473804 0.430367 0.807864 O\n0.010434 0.527561 0.690340 O\n0.459368 0.665852 0.565015 O\n0.992707 0.788949 0.435650 O\n0.453042 0.923626 0.309132 O\n0.996826 0.034555 0.185802 O\n0.523483 0.162880 0.055723 O\n0.992722 0.294886 0.942589 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.144134222749126,
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"volume": 289.70397996547024,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -208.19594305,
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"updated_at": "2021-11-28T01:36:11.323000Z",
"spacegroup": 1
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{
"id": "mp-1224379",
"created_at": "2022-09-04T14:43:03.203688Z",
"structure_string": "In8 Sn8 Br24\n1.0\n0.000000 8.787371 8.960158\n8.076983 0.000000 8.960158\n8.076983 8.787371 0.000000\nIn Sn Br\n8 8 24\ndirect\n0.001383 0.501243 0.498757 In\n0.501243 0.001383 0.998617 In\n0.648642 0.018480 0.351358 In\n0.476904 0.521703 0.857459 In\n0.142541 0.856066 0.523096 In\n0.018480 0.648642 0.981520 In\n0.521703 0.476904 0.143934 In\n0.856066 0.142541 0.478297 In\n0.649160 0.649160 0.350840 Sn\n0.368574 0.368574 0.631426 Sn\n0.148858 0.843562 0.156438 Sn\n0.843562 0.148858 0.851142 Sn\n0.751727 0.751727 0.748273 Sn\n0.251727 0.251727 0.248273 Sn\n0.989519 0.333343 0.010481 Sn\n0.333343 0.989519 0.666657 Sn\n0.877270 0.140410 0.122730 Br\n0.382623 0.613368 0.617377 Br\n0.140410 0.877270 0.859590 Br\n0.613368 0.382623 0.386632 Br\n0.186963 0.186963 0.813037 Br\n0.811987 0.811987 0.188013 Br\n0.692241 0.312795 0.687205 Br\n0.312795 0.692241 0.307759 Br\n0.926811 0.835359 0.437054 Br\n0.807938 0.432747 0.843407 Br\n0.419985 0.938576 0.352153 Br\n0.290791 0.337249 0.939039 Br\n0.647847 0.710714 0.580015 Br\n0.060961 0.567078 0.709209 Br\n0.562946 0.199224 0.073189 Br\n0.156593 0.084093 0.192062 Br\n0.084093 0.156593 0.567253 Br\n0.199224 0.562946 0.164641 Br\n0.567078 0.060961 0.662751 Br\n0.710714 0.647847 0.061424 Br\n0.337249 0.290791 0.432922 Br\n0.938576 0.419985 0.289286 Br\n0.432747 0.807938 0.915907 Br\n0.835359 0.926811 0.800776 Br\n",
"nsites": 40,
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"formula_full": "In8 Sn8 Br24",
"formula_reduced": "InSnBr3",
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"energy": -134.02882643,
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{
"id": "mp-31361",
"created_at": "2022-09-04T14:43:03.324338Z",
"structure_string": "Eu4 I4 Br4\n1.0\n4.812250 0.000000 0.000000\n0.000000 8.472645 0.000000\n0.000000 0.000000 9.805531\nEu I Br\n4 4 4\ndirect\n0.750000 0.226223 0.871988 Eu\n0.250000 0.773777 0.128012 Eu\n0.750000 0.726223 0.628012 Eu\n0.250000 0.273777 0.371988 Eu\n0.750000 0.973417 0.333054 I\n0.250000 0.026583 0.666946 I\n0.750000 0.473417 0.166946 I\n0.250000 0.526583 0.833054 I\n0.250000 0.144901 0.064696 Br\n0.750000 0.855099 0.935304 Br\n0.250000 0.644901 0.435304 Br\n0.750000 0.355099 0.564696 Br\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.960598800800748,
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"volume": 399.7958744517698,
"volume_molar": 20.063558593465384,
"formula_full": "Eu4 I4 Br4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
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{
"id": "mp-1209979",
"created_at": "2022-09-04T14:43:03.327807Z",
"structure_string": "Ni4 Te4 O12\n1.0\n5.486615 0.000000 0.000000\n0.000000 5.618953 0.000000\n0.000000 0.000000 8.154857\nNi Te O\n4 4 12\ndirect\n0.994187 0.470317 0.250000 Ni\n0.005813 0.529683 0.750000 Ni\n0.494187 0.029683 0.750000 Ni\n0.505813 0.970317 0.250000 Ni\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 0.500000 Te\n0.336829 0.169396 0.079331 O\n0.663171 0.830604 0.920669 O\n0.836829 0.330604 0.920669 O\n0.663171 0.830604 0.579331 O\n0.163171 0.669396 0.079331 O\n0.336829 0.169396 0.420669 O\n0.163171 0.669396 0.420669 O\n0.836829 0.330604 0.579331 O\n0.648897 0.609625 0.250000 O\n0.351103 0.390375 0.750000 O\n0.148897 0.890375 0.750000 O\n0.851103 0.109625 0.250000 O\n",
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"density": 6.189984638537937,
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"formula_full": "Ni4 Te4 O12",
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{
"id": "mp-1094203",
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"structure_string": "La4 Mg2\n1.0\n3.122379 5.381423 0.000000\n-3.122379 5.381423 0.000000\n0.000000 3.568859 5.741743\nLa Mg\n4 2\ndirect\n0.248634 0.415366 0.752109 La\n0.584634 0.751366 0.747891 La\n0.415366 0.248634 0.252109 La\n0.751366 0.584634 0.247891 La\n0.082062 0.917938 0.250000 Mg\n0.917938 0.082062 0.750000 Mg\n",
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{
"id": "mp-1223181",
"created_at": "2022-09-04T14:43:03.334578Z",
"structure_string": "La8 Sn2 Sb4\n1.0\n-4.849596 4.849596 4.868971\n4.849596 -4.849596 4.868971\n4.849596 4.849596 -4.868971\nLa Sn Sb\n8 2 4\ndirect\n0.980127 0.375314 0.250681 La\n0.124633 0.729446 0.749319 La\n0.625367 0.874686 0.104813 La\n0.769873 0.520554 0.895187 La\n0.125314 0.230127 0.750681 La\n0.479446 0.374633 0.249319 La\n0.624686 0.875367 0.604813 La\n0.270554 0.019873 0.395187 La\n0.750000 0.250000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.375000 0.500341 0.625341 Sb\n0.875000 0.749659 0.374659 Sb\n0.499659 0.125000 0.874659 Sb\n0.250341 0.625000 0.125341 Sb\n",
"nsites": 14,
"nelements": 3,
"elements": [
"La",
"Sn",
"Sb"
],
"chemical_system": "La-Sb-Sn",
"density": 6.654928504683933,
"density_atomic": 0.030564671667671343,
"volume": 458.04516247455666,
"volume_molar": 19.70294602042036,
"formula_full": "La8 Sn2 Sb4",
"formula_reduced": "La4SnSb2",
"formula_anonymous": "AB2C4",
"energy": -78.96050356,
"energy_per_atom": -5.640035968571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.19250356,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0655662,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.147000Z",
"spacegroup": 122
},
{
"id": "mp-753149",
"created_at": "2022-09-04T14:43:03.344578Z",
"structure_string": "Li4 Mn4 P12 O36\n1.0\n0.000396 -0.000352 -6.191270\n4.995493 -8.651738 -0.000809\n-9.991359 -5.767845 2.064069\nLi Mn P O\n4 4 12 36\ndirect\n0.753603 0.500015 0.249983 Li\n0.502867 0.000001 0.500004 Li\n0.252952 0.500022 0.750007 Li\n0.003552 0.000010 0.000008 Li\n0.997735 0.999994 0.499957 Mn\n0.747894 0.499980 0.750017 Mn\n0.248523 0.499978 0.250020 Mn\n0.498386 0.999989 0.999998 Mn\n0.394396 0.281604 0.596308 P\n0.144347 0.781566 0.846356 P\n0.894417 0.281585 0.096334 P\n0.644306 0.781543 0.346304 P\n0.166580 0.262894 0.913018 P\n0.916447 0.762926 0.163000 P\n0.666546 0.262926 0.412996 P\n0.416446 0.762941 0.663023 P\n0.275703 0.955494 0.240635 P\n0.025743 0.455520 0.490629 P\n0.775689 0.955500 0.740680 P\n0.525733 0.455506 0.990678 P\n0.268318 0.398219 0.516513 O\n0.018232 0.898190 0.766596 O\n0.768311 0.398221 0.016552 O\n0.518275 0.898169 0.266528 O\n0.109697 0.284323 0.040417 O\n0.859654 0.784399 0.290423 O\n0.609708 0.284348 0.540400 O\n0.359661 0.784429 0.790433 O\n0.160398 0.817425 0.193013 O\n0.910489 0.317399 0.442999 O\n0.660432 0.817415 0.693038 O\n0.410544 0.317384 0.943041 O\n0.526579 0.349940 0.324031 O\n0.276534 0.849933 0.574018 O\n0.026584 0.349901 0.824053 O\n0.776548 0.849920 0.073984 O\n0.527296 0.649006 0.325573 O\n0.277219 0.149108 0.575585 O\n0.027305 0.649034 0.825627 O\n0.777261 0.149078 0.075624 O\n0.452001 0.500974 0.100425 O\n0.201957 0.001020 0.350357 O\n0.951982 0.501002 0.600361 O\n0.701959 0.001029 0.850401 O\n0.023063 0.545746 0.387198 O\n0.773019 0.045725 0.637233 O\n0.522944 0.545724 0.887222 O\n0.273073 0.045754 0.137237 O\n0.966007 0.339942 0.215719 O\n0.715690 0.839930 0.465688 O\n0.465914 0.339980 0.715706 O\n0.215856 0.839890 0.965739 O\n0.942922 0.614376 0.147079 O\n0.692906 0.114347 0.397056 O\n0.442840 0.614369 0.647119 O\n0.192991 0.114343 0.897054 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.7812606513243723,
"density_atomic": 0.07847790561627002,
"volume": 713.576637401879,
"volume_molar": 7.673676702645708,
"formula_full": "Li4 Mn4 P12 O36",
"formula_reduced": "LiMn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -429.82042377,
"energy_per_atom": -7.675364710178571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.41642377,
"band_gap": 4.3219,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.872000Z",
"spacegroup": 146
}
]
}