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{
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"results": [
{
"id": "mp-1032803",
"created_at": "2022-09-04T14:39:06.863172Z",
"structure_string": "Mg6 Mn1 Zn1 O8\n1.0\n8.600243 0.000000 0.000000\n0.000000 4.310000 0.000000\n0.000000 0.000000 4.310000\nMg Mn Zn O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252236 0.000000 0.500000 Mg\n0.747764 0.000000 0.500000 Mg\n0.252236 0.500000 0.000000 Mg\n0.747764 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Zn\n0.254599 0.000000 0.000000 O\n0.745401 0.000000 0.000000 O\n0.249581 0.500000 0.500000 O\n0.750419 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-757592",
"created_at": "2022-09-04T14:39:08.138548Z",
"structure_string": "Li1 Ca3 Fe5 Sn3 O16\n1.0\n9.449786 0.011897 0.000000\n0.014083 11.047462 0.000000\n0.000000 0.000000 3.129838\nLi Ca Fe Sn O\n1 3 5 3 16\ndirect\n0.229620 0.357503 0.750000 Li\n0.260787 0.851200 0.250000 Ca\n0.738939 0.147028 0.750000 Ca\n0.747220 0.660582 0.250000 Ca\n0.427639 0.100982 0.250000 Fe\n0.432549 0.617901 0.250000 Fe\n0.585218 0.891030 0.750000 Fe\n0.919185 0.392576 0.250000 Fe\n0.926059 0.884684 0.250000 Fe\n0.072403 0.111563 0.750000 Sn\n0.088242 0.601996 0.750000 Sn\n0.554567 0.388864 0.750000 Sn\n0.020371 0.710827 0.250000 O\n0.090946 0.928642 0.750000 O\n0.121491 0.470478 0.250000 O\n0.210666 0.160780 0.250000 O\n0.284328 0.677986 0.750000 O\n0.385824 0.982767 0.750000 O\n0.412699 0.423604 0.250000 O\n0.487588 0.210076 0.750000 O\n0.521453 0.790659 0.250000 O\n0.592483 0.569100 0.750000 O\n0.623646 0.024813 0.250000 O\n0.706770 0.334458 0.250000 O\n0.781591 0.826681 0.750000 O\n0.885539 0.517581 0.750000 O\n0.918565 0.080569 0.250000 O\n0.973609 0.285069 0.750000 O\n",
"nsites": 28,
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"elements": [
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"Ca",
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"Sn",
"O"
],
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"density": 5.176225373625683,
"density_atomic": 0.0856943875502577,
"volume": 326.74251838930144,
"volume_molar": 7.027462278633077,
"formula_full": "Li1 Ca3 Fe5 Sn3 O16",
"formula_reduced": "LiCa3Fe5Sn3O16",
"formula_anonymous": "AB3C3D5E16",
"energy": -202.49703076,
"energy_per_atom": -7.232036812857143,
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"energy_uncorrected": -180.22503076,
"band_gap": 0.8642000000000003,
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"updated_at": "2021-11-28T01:34:37.217000Z",
"spacegroup": 6
},
{
"id": "mp-1218104",
"created_at": "2022-09-04T14:39:06.895950Z",
"structure_string": "Sr1 Pr3 Fe4 O12\n1.0\n7.856169 0.000000 0.000000\n0.000000 5.550273 0.000000\n0.000000 0.017326 5.611391\nSr Pr Fe O\n1 3 4 12\ndirect\n0.500000 0.494122 0.531212 Sr\n0.500000 0.013247 0.043116 Pr\n0.000000 0.507837 0.455287 Pr\n0.000000 0.992199 0.958967 Pr\n0.251320 0.499923 0.997234 Fe\n0.748928 0.001217 0.500785 Fe\n0.748680 0.499923 0.997234 Fe\n0.251072 0.001217 0.500785 Fe\n0.285632 0.204733 0.794482 O\n0.717856 0.279278 0.280767 O\n0.794784 0.783137 0.216125 O\n0.202928 0.715603 0.714256 O\n0.205216 0.783137 0.216125 O\n0.797072 0.715603 0.714256 O\n0.714368 0.204733 0.794482 O\n0.282144 0.279278 0.280767 O\n0.500000 0.581863 0.991815 O\n0.500000 0.941358 0.479514 O\n0.000000 0.423921 0.014815 O\n0.000000 0.077668 0.517977 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Pr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Pr-Sr",
"density": 6.28247915811978,
"density_atomic": 0.08173993761052077,
"volume": 244.67843485882221,
"volume_molar": 7.367439878281591,
"formula_full": "Sr1 Pr3 Fe4 O12",
"formula_reduced": "SrPr3(FeO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -161.91166868,
"energy_per_atom": -8.095583434,
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"updated_at": "2021-11-28T01:34:27.695000Z",
"spacegroup": 6
},
{
"id": "mp-1200865",
"created_at": "2022-09-04T14:39:07.220627Z",
"structure_string": "Cu4 H24 C8 O28\n1.0\n6.589924 0.000000 0.000000\n0.000000 9.600438 0.000000\n0.000000 0.000000 10.337667\nCu H C O\n4 24 8 28\ndirect\n0.500000 0.750000 0.634279 Cu\n0.500000 0.250000 0.865721 Cu\n0.500000 0.250000 0.365721 Cu\n0.500000 0.750000 0.134279 Cu\n0.181930 0.633362 0.770125 H\n0.818070 0.866638 0.770125 H\n0.818070 0.133362 0.729875 H\n0.181930 0.366638 0.729875 H\n0.818070 0.366638 0.229875 H\n0.181930 0.133362 0.229875 H\n0.181930 0.866638 0.270125 H\n0.818070 0.633362 0.270125 H\n0.281970 0.758664 0.854407 H\n0.718030 0.741336 0.854407 H\n0.718030 0.258664 0.645593 H\n0.281970 0.241336 0.645593 H\n0.718030 0.241336 0.145593 H\n0.281970 0.258664 0.145593 H\n0.281970 0.741336 0.354407 H\n0.718030 0.758664 0.354407 H\n0.914677 0.522967 0.678813 H\n0.085323 0.977033 0.678813 H\n0.085323 0.022967 0.821187 H\n0.914677 0.477033 0.821187 H\n0.085323 0.477033 0.321187 H\n0.914677 0.022967 0.321187 H\n0.914677 0.977033 0.178813 H\n0.085323 0.522967 0.178813 H\n0.603222 0.481076 0.529268 C\n0.396778 0.018924 0.529268 C\n0.396778 0.981076 0.970732 C\n0.603222 0.518924 0.970732 C\n0.396778 0.518924 0.470732 C\n0.603222 0.981076 0.470732 C\n0.603222 0.018924 0.029268 C\n0.396778 0.481076 0.029268 C\n0.684715 0.570106 0.602945 O\n0.315285 0.929894 0.602945 O\n0.315285 0.070106 0.897055 O\n0.684715 0.429894 0.897055 O\n0.315285 0.429894 0.397055 O\n0.684715 0.070106 0.397055 O\n0.684715 0.929894 0.102945 O\n0.315285 0.570106 0.102945 O\n0.321192 0.636885 0.499729 O\n0.678808 0.863115 0.499729 O\n0.678808 0.136885 0.000271 O\n0.321192 0.363115 0.000271 O\n0.678808 0.363115 0.500271 O\n0.321192 0.136885 0.500271 O\n0.321192 0.863115 0.999729 O\n0.678808 0.636885 0.999729 O\n0.305097 0.692424 0.782911 O\n0.694903 0.807576 0.782911 O\n0.694903 0.192424 0.717089 O\n0.305097 0.307576 0.717089 O\n0.694903 0.307576 0.217089 O\n0.305097 0.192424 0.217089 O\n0.305097 0.807576 0.282911 O\n0.694903 0.692424 0.282911 O\n0.010729 0.500000 0.750000 O\n0.989271 0.000000 0.750000 O\n0.989271 0.500000 0.250000 O\n0.010729 0.000000 0.250000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cu",
"H",
"C",
"O"
],
"chemical_system": "C-Cu-H-O",
"density": 2.0881471723177403,
"density_atomic": 0.09785566717115965,
"volume": 654.0244612308187,
"volume_molar": 6.154105259398677,
"formula_full": "Cu4 H24 C8 O28",
"formula_reduced": "CuH6C2O7",
"formula_anonymous": "AB2C6D7",
"energy": -392.45614219,
"energy_per_atom": -6.13212722171875,
"energy_above_hull": null,
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"band_gap": 0.1268999999999999,
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"updated_at": "2021-11-28T01:34:36.014000Z",
"spacegroup": 54
},
{
"id": "mp-849723",
"created_at": "2022-09-04T14:39:07.265787Z",
"structure_string": "Li8 Mn8 P16 O56\n1.0\n9.730950 0.000000 0.000000\n-0.135588 9.838519 0.000000\n-0.009193 -1.986095 10.894832\nLi Mn P O\n8 8 16 56\ndirect\n0.289981 0.119719 0.452675 Li\n0.893878 0.088067 0.020892 Li\n0.404364 0.416711 0.975351 Li\n0.795519 0.391125 0.543693 Li\n0.888906 0.649850 0.047814 Li\n0.109826 0.909621 0.979365 Li\n0.416891 0.827870 0.454570 Li\n0.715821 0.889879 0.550143 Li\n0.072898 0.199328 0.665369 Mn\n0.774087 0.278056 0.839153 Mn\n0.286886 0.227166 0.164841 Mn\n0.573061 0.306549 0.335018 Mn\n0.423251 0.699951 0.673262 Mn\n0.707896 0.765053 0.831802 Mn\n0.226052 0.712638 0.163084 Mn\n0.928253 0.806098 0.336012 Mn\n0.556330 0.023925 0.751176 P\n0.288796 0.120497 0.878582 P\n0.068215 0.060571 0.243742 P\n0.849503 0.132592 0.432252 P\n0.352571 0.378508 0.575841 P\n0.577755 0.432240 0.758594 P\n0.935318 0.536965 0.762773 P\n0.791199 0.380931 0.120969 P\n0.208739 0.614215 0.880975 P\n0.065791 0.461301 0.247268 P\n0.430427 0.563894 0.242745 P\n0.652672 0.629437 0.425503 P\n0.144866 0.874021 0.563988 P\n0.932270 0.939318 0.756990 P\n0.709986 0.881733 0.118955 P\n0.437576 0.968027 0.236222 P\n0.577247 0.014759 0.616250 O\n0.154594 0.025622 0.548439 O\n0.923629 0.088074 0.727651 O\n0.662703 0.105919 0.839048 O\n0.412634 0.099187 0.780361 O\n0.177392 0.190147 0.811259 O\n0.341652 0.228144 0.991642 O\n0.746807 0.021266 0.096434 O\n0.933678 0.130709 0.306432 O\n0.061812 0.064331 0.108544 O\n0.447005 0.115566 0.201090 O\n0.716098 0.206817 0.414078 O\n0.192511 0.151162 0.299780 O\n0.931939 0.223863 0.536555 O\n0.429023 0.290877 0.466725 O\n0.693464 0.337932 0.692940 O\n0.214539 0.307675 0.589668 O\n0.938564 0.392109 0.803881 O\n0.436116 0.367587 0.699633 O\n0.580835 0.410718 0.890337 O\n0.242321 0.477777 0.911067 O\n0.834419 0.270546 0.006333 O\n0.671157 0.318741 0.186048 O\n0.915110 0.390036 0.218011 O\n0.421559 0.414117 0.269915 O\n0.161920 0.371725 0.152574 O\n0.895346 0.538086 0.633151 O\n0.663391 0.482141 0.446475 O\n0.346808 0.532480 0.570576 O\n0.093437 0.468525 0.379415 O\n0.850568 0.635714 0.861775 O\n0.589105 0.582386 0.736781 O\n0.088824 0.598849 0.779529 O\n0.323928 0.691366 0.822745 O\n0.149603 0.716621 0.996081 O\n0.767929 0.517799 0.086331 O\n0.413208 0.571594 0.108813 O\n0.576658 0.624906 0.294278 O\n0.058941 0.605585 0.199236 O\n0.789746 0.700697 0.411695 O\n0.322916 0.667892 0.310220 O\n0.563776 0.723169 0.522873 O\n0.058928 0.783288 0.463431 O\n0.807601 0.848547 0.701062 O\n0.286020 0.815626 0.581761 O\n0.543731 0.870930 0.785265 O\n0.941165 0.934162 0.891877 O\n0.067260 0.870612 0.692872 O\n0.254327 0.984364 0.910876 O\n0.661586 0.776779 0.004648 O\n0.824621 0.806924 0.182136 O\n0.584928 0.896223 0.216563 O\n0.335539 0.877914 0.148991 O\n0.076300 0.911720 0.272229 O\n0.831514 0.982136 0.445256 O\n0.409378 0.975844 0.371157 O\n",
"nsites": 88,
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"elements": [
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],
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"density": 3.0034373334066635,
"density_atomic": 0.08436788552086402,
"volume": 1043.050912758004,
"volume_molar": 7.137953882358158,
"formula_full": "Li8 Mn8 P16 O56",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -672.92681565,
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"updated_at": "2021-11-28T01:34:36.262000Z",
"spacegroup": 1
},
{
"id": "mp-1185228",
"created_at": "2022-09-04T14:39:07.224160Z",
"structure_string": "Ho2 Pu6\n1.0\n3.453162 -5.981053 0.000000\n3.453162 5.981053 0.000000\n0.000000 0.000000 5.567709\nHo Pu\n2 6\ndirect\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n0.163777 0.327553 0.250000 Pu\n0.672447 0.836223 0.250000 Pu\n0.163777 0.836223 0.250000 Pu\n0.836223 0.672447 0.750000 Pu\n0.327553 0.163777 0.750000 Pu\n0.836223 0.163777 0.750000 Pu\n",
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"elements": [
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],
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"density": 12.951995063849235,
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"volume": 229.98585608407484,
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"formula_full": "Ho2 Pu6",
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"energy": -93.24010393,
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"updated_at": "2021-11-28T01:34:31.127000Z",
"spacegroup": 194
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{
"id": "mp-1197334",
"created_at": "2022-09-04T14:39:07.239724Z",
"structure_string": "V4 H12 C16 N4 O26\n1.0\n4.596978 7.937146 0.000000\n-4.596978 7.937146 0.000000\n0.000000 5.166143 15.603882\nV H C N O\n4 12 16 4 26\ndirect\n0.086575 0.836475 0.355749 V\n0.836475 0.086575 0.855749 V\n0.206940 0.884603 0.140555 V\n0.884603 0.206940 0.640555 V\n0.029686 0.060683 0.014940 H\n0.060683 0.029686 0.514940 H\n0.120882 0.168611 0.025393 H\n0.168611 0.120882 0.525393 H\n0.245347 0.305020 0.450789 H\n0.305020 0.245347 0.950789 H\n0.405196 0.133066 0.484097 H\n0.133066 0.405196 0.984097 H\n0.029479 0.656799 0.039395 H\n0.656799 0.029479 0.539395 H\n0.981062 0.693423 0.948867 H\n0.693423 0.981062 0.448867 H\n0.680818 0.560129 0.414846 C\n0.560129 0.680818 0.914846 C\n0.768888 0.385692 0.421364 C\n0.385692 0.768888 0.921364 C\n0.835214 0.515693 0.180917 C\n0.515693 0.835214 0.680917 C\n0.765742 0.488155 0.341397 C\n0.488155 0.765742 0.841397 C\n0.444412 0.331904 0.228158 C\n0.331904 0.444412 0.728158 C\n0.640178 0.957825 0.110940 C\n0.957825 0.640178 0.610940 C\n0.496679 0.401185 0.147426 C\n0.401185 0.496679 0.647426 C\n0.517809 0.236686 0.161921 C\n0.236686 0.517809 0.661921 C\n0.807966 0.503234 0.257236 N\n0.503234 0.807966 0.757236 N\n0.573021 0.092920 0.134475 N\n0.092920 0.573021 0.634475 N\n0.868203 0.870211 0.349352 O\n0.870211 0.868203 0.849352 O\n0.914311 0.985422 0.286139 O\n0.985422 0.914311 0.786139 O\n0.070843 0.933681 0.429296 O\n0.933681 0.070843 0.929296 O\n0.249372 0.880979 0.253006 O\n0.880979 0.249372 0.753006 O\n0.182660 0.046783 0.199571 O\n0.046783 0.182660 0.699571 O\n0.075157 0.779248 0.123554 O\n0.779248 0.075157 0.623554 O\n0.160616 0.687268 0.189637 O\n0.687268 0.160616 0.689637 O\n0.393942 0.811205 0.084630 O\n0.811205 0.393942 0.584630 O\n0.143453 0.599973 0.406809 O\n0.599973 0.143453 0.906809 O\n0.287531 0.610771 0.364166 O\n0.610771 0.287531 0.864166 O\n0.070635 0.082185 0.058208 O\n0.082185 0.070635 0.558208 O\n0.283258 0.185620 0.475950 O\n0.185620 0.283258 0.975950 O\n0.051960 0.605077 0.990047 O\n0.605077 0.051960 0.490047 O\n",
"nsites": 62,
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],
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"density": 1.2833758966184432,
"density_atomic": 0.054449292631258576,
"volume": 1138.6741131767553,
"volume_molar": 11.060089982771924,
"formula_full": "V4 H12 C16 N4 O26",
"formula_reduced": "V2H6C8N2O13",
"formula_anonymous": "A2B2C6D8E13",
"energy": -405.50151893,
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