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{
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"results": [
{
"id": "mp-1173785",
"created_at": "2022-09-04T14:43:05.564796Z",
"structure_string": "Na2 Cu4 H5 S4 O20\n1.0\n9.231951 -0.010396 6.294373\n4.141694 4.825710 0.610835\n-1.019120 0.306855 7.671642\nNa Cu H S O\n2 4 5 4 20\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.254556 0.996496 0.998534 Cu\n0.251082 0.496435 0.996974 Cu\n0.745444 0.003504 0.001466 Cu\n0.748918 0.503565 0.003026 Cu\n0.201588 0.301173 0.805238 H\n0.283801 0.708647 0.215638 H\n0.500000 0.500000 0.000000 H\n0.716199 0.291353 0.784362 H\n0.798412 0.698827 0.194762 H\n0.405041 0.089654 0.309282 S\n0.091392 0.912620 0.695422 S\n0.908608 0.087380 0.304578 S\n0.594959 0.910346 0.690718 S\n0.022132 0.167930 0.242231 O\n0.021683 0.781137 0.250695 O\n0.307158 0.190595 0.203665 O\n0.284950 0.210024 0.528649 O\n0.165263 0.333748 0.950720 O\n0.344051 0.652065 0.063937 O\n0.212612 0.791685 0.474767 O\n0.517819 0.173659 0.245633 O\n0.191879 0.808858 0.798345 O\n0.481193 0.217344 0.745882 O\n0.518807 0.782656 0.254118 O\n0.808121 0.191142 0.201655 O\n0.482181 0.826341 0.754367 O\n0.787388 0.208315 0.525233 O\n0.655949 0.347934 0.936063 O\n0.834737 0.666252 0.049280 O\n0.715050 0.789976 0.471351 O\n0.692842 0.809405 0.796335 O\n0.978317 0.218863 0.749305 O\n0.977868 0.832070 0.757769 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Na",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Na-O-S",
"density": 3.298201391678758,
"density_atomic": 0.09226584560561278,
"volume": 379.3386357678475,
"volume_molar": 6.526944743715281,
"formula_full": "Na2 Cu4 H5 S4 O20",
"formula_reduced": "Na2Cu4H5(SO5)4",
"formula_anonymous": "A2B4C4D5E20",
"energy": -205.98764118,
"energy_per_atom": -5.885361176571428,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.882000Z",
"spacegroup": 10
},
{
"id": "mp-863756",
"created_at": "2022-09-04T14:43:05.587858Z",
"structure_string": "K4 Mn6 P8 H8 O24\n1.0\n5.507350 0.000000 0.000247\n2.752613 1.588699 -23.965464\n-2.753675 4.769502 0.000106\nK Mn P H O\n4 6 8 8 24\ndirect\n0.186619 0.219397 0.593337 K\n0.186622 0.719401 0.093335 K\n0.813340 0.280628 0.906655 K\n0.813384 0.780582 0.406669 K\n0.915490 0.626677 0.457778 Mn\n0.084505 0.373349 0.542240 Mn\n0.084563 0.873293 0.042244 Mn\n0.000137 0.999794 0.000071 Mn\n0.000215 0.499901 0.500194 Mn\n0.915238 0.127068 0.957614 Mn\n0.303895 0.044138 0.651946 P\n0.303945 0.544097 0.151991 P\n0.696077 0.455900 0.848039 P\n0.696101 0.955842 0.348031 P\n0.558527 0.162062 0.279284 P\n0.558581 0.661998 0.779320 P\n0.441436 0.337976 0.220692 P\n0.441430 0.837990 0.720679 P\n0.656880 0.014686 0.328428 H\n0.656862 0.514712 0.828424 H\n0.343131 0.485273 0.171578 H\n0.343092 0.985327 0.671555 H\n0.597673 0.103312 0.298864 H\n0.597699 0.603274 0.798878 H\n0.402303 0.396697 0.201127 H\n0.402295 0.896715 0.701120 H\n0.135940 0.061417 0.802620 O\n0.136020 0.561407 0.302579 O\n0.135927 0.061413 0.333315 O\n0.136014 0.561404 0.833466 O\n0.605265 0.061419 0.802629 O\n0.605168 0.561407 0.302589 O\n0.394870 0.438568 0.697435 O\n0.394958 0.938488 0.197469 O\n0.863991 0.438573 0.166531 O\n0.864015 0.938488 0.666497 O\n0.863982 0.438570 0.697440 O\n0.864009 0.938486 0.197471 O\n0.700277 0.181158 0.581854 O\n0.700432 0.681028 0.082003 O\n0.700260 0.181151 0.118444 O\n0.700398 0.681023 0.618455 O\n0.236893 0.181164 0.118490 O\n0.236910 0.681039 0.618497 O\n0.763139 0.318950 0.381529 O\n0.763097 0.818943 0.881501 O\n0.299596 0.318959 0.381566 O\n0.299626 0.818952 0.881532 O\n0.299565 0.318956 0.917975 O\n0.299601 0.818950 0.418017 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"K",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mn-O-P",
"density": 2.969809380840334,
"density_atomic": 0.07942639062880236,
"volume": 629.5136868761165,
"volume_molar": 7.5820400654290765,
"formula_full": "K4 Mn6 P8 H8 O24",
"formula_reduced": "K2Mn3P4(HO3)4",
"formula_anonymous": "A2B3C4D4E12",
"energy": -355.74091502,
"energy_per_atom": -7.1148183004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -327.81291502,
"band_gap": 3.9518,
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"is_magnetic": true,
"total_magnetization": 0.0022663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.392000Z",
"spacegroup": 166
},
{
"id": "mp-1209302",
"created_at": "2022-09-04T14:43:05.602197Z",
"structure_string": "Rb2 Tc1 Cl6\n1.0\n0.000000 5.180960 5.180960\n5.180960 0.000000 5.180960\n5.180960 5.180960 0.000000\nRb Tc Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Tc\n0.770984 0.229016 0.229016 Cl\n0.229016 0.770984 0.770984 Cl\n0.229016 0.770984 0.229016 Cl\n0.770984 0.229016 0.770984 Cl\n0.229016 0.229016 0.770984 Cl\n0.770984 0.770984 0.229016 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Rb",
"Tc",
"Cl"
],
"chemical_system": "Cl-Rb-Tc",
"density": 2.8755650372482666,
"density_atomic": 0.03235800932941288,
"volume": 278.1382472690974,
"volume_molar": 18.610974175491002,
"formula_full": "Rb2 Tc1 Cl6",
"formula_reduced": "Rb2TcCl6",
"formula_anonymous": "AB2C6",
"energy": -39.2927494,
"energy_per_atom": -4.365861044444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -35.6087494,
"band_gap": 1.2635,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9997708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.921000Z",
"spacegroup": 225
},
{
"id": "mp-19006",
"created_at": "2022-09-04T14:43:07.867578Z",
"structure_string": "Mn2 O2\n1.0\n-2.768974 -0.000050 -1.598707\n1.845949 -2.610658 -0.000023\n-3.647220 -2.579038 3.119833\nMn O\n2 2\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.750000 0.750000 O\n0.500000 0.250000 0.250000 O\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 5.1907082530856865,
"density_atomic": 0.08813166517338825,
"volume": 45.386638186518894,
"volume_molar": 6.833118094560199,
"formula_full": "Mn2 O2",
"formula_reduced": "MnO",
"formula_anonymous": "AB",
"energy": -36.13675741,
"energy_per_atom": -9.0341893525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -31.42675741,
"band_gap": 0.1844000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.987000Z",
"spacegroup": 225
},
{
"id": "mp-1301543",
"created_at": "2022-09-04T14:43:05.995931Z",
"structure_string": "Mn6 O4 F8\n1.0\n-4.788810 -0.000008 0.000121\n0.000165 4.757832 -6.397745\n0.000070 -4.782058 -3.216551\nMn O F\n6 4 8\ndirect\n0.016093 0.667706 0.660242 Mn\n0.536800 0.343767 0.833094 Mn\n0.960264 0.346849 0.338144 Mn\n0.516069 0.665709 0.173102 Mn\n0.460309 0.986459 0.495189 Mn\n0.036884 0.989571 0.000209 Mn\n0.826244 0.454323 0.619051 O\n0.698501 0.451032 0.139819 O\n0.326278 0.878977 0.214287 O\n0.198528 0.882242 0.693532 O\n0.791657 0.763691 0.962560 F\n0.729860 0.764529 0.465622 F\n0.291642 0.569652 0.870773 F\n0.229815 0.568783 0.367704 F\n0.773026 0.093016 0.305633 F\n0.667546 0.090089 0.780340 F\n0.273000 0.240307 0.527708 F\n0.167482 0.243300 0.052994 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.122025288432871,
"density_atomic": 0.08189347008268806,
"volume": 219.79774433572481,
"volume_molar": 7.353627528445709,
"formula_full": "Mn6 O4 F8",
"formula_reduced": "Mn3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy": -135.44022315,
"energy_per_atom": -7.524456841666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -118.98822315,
"band_gap": 1.2298999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.531000Z",
"spacegroup": 4
},
{
"id": "mp-563048",
"created_at": "2022-09-04T14:43:06.065799Z",
"structure_string": "K1 Fe3 H6 S2 O14\n1.0\n7.726118 -0.231267 3.768055\n2.257452 7.392584 3.768055\n-0.322408 -0.231267 8.589947\nK Fe H S O\n1 3 6 2 14\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.495884 0.046512 0.495884 H\n0.504116 0.953488 0.504116 H\n0.495884 0.495884 0.046512 H\n0.046512 0.495884 0.495884 H\n0.953488 0.504116 0.504116 H\n0.504116 0.504116 0.953488 H\n0.263102 0.263102 0.263102 S\n0.736898 0.736898 0.736898 S\n0.849164 0.849164 0.585202 O\n0.414798 0.150836 0.150836 O\n0.585202 0.849164 0.849164 O\n0.665185 0.665185 0.665185 O\n0.013272 0.302511 0.013272 O\n0.697489 0.986728 0.986728 O\n0.986728 0.697489 0.986728 O\n0.849164 0.585202 0.849164 O\n0.334815 0.334815 0.334815 O\n0.150836 0.414798 0.150836 O\n0.150836 0.150836 0.414798 O\n0.013272 0.013272 0.302511 O\n0.986728 0.986728 0.697489 O\n0.302511 0.013272 0.013272 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"Fe",
"H",
"S",
"O"
],
"chemical_system": "Fe-H-K-O-S",
"density": 1.633362234839775,
"density_atomic": 0.0510669873270782,
"volume": 509.1351842134916,
"volume_molar": 11.79262978923914,
"formula_full": "K1 Fe3 H6 S2 O14",
"formula_reduced": "KFe3H6(SO7)2",
"formula_anonymous": "AB2C3D6E14",
"energy": -144.26756762,
"energy_per_atom": -5.54875260076923,
"energy_above_hull": null,
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"band_gap": 0.1301000000000001,
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"total_magnetization": 8.9994066,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.830000Z",
"spacegroup": 166
},
{
"id": "mp-1207106",
"created_at": "2022-09-04T14:43:06.091558Z",
"structure_string": "Ce1 Al2 Si2\n1.0\n2.105368 -3.646605 0.000000\n2.105368 3.646605 0.000000\n0.000000 0.000000 6.822000\nCe Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.638631 Al\n0.666667 0.333333 0.361369 Al\n0.333333 0.666667 0.265988 Si\n0.666667 0.333333 0.734012 Si\n",
"nsites": 5,
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"elements": [
"Ce",
"Al",
"Si"
],
"chemical_system": "Al-Ce-Si",
"density": 3.9670243483157823,
"density_atomic": 0.047732211113501254,
"volume": 104.75106606963216,
"volume_molar": 12.616513292627696,
"formula_full": "Ce1 Al2 Si2",
"formula_reduced": "Ce(AlSi)2",
"formula_anonymous": "AB2C2",
"energy": -25.95548985,
"energy_per_atom": -5.1910979699999995,
"energy_above_hull": null,
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"energy_uncorrected": -26.09748985,
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"updated_at": "2021-11-28T01:35:54.424000Z",
"spacegroup": 164
},
{
"id": "mp-1177012",
"created_at": "2022-09-04T14:43:06.207611Z",
"structure_string": "Li6 Mn3 Sb1 P6 O24\n1.0\n8.767318 0.000000 0.000000\n4.370224 7.634980 0.000000\n4.300495 2.519090 7.258634\nLi Mn Sb P O\n6 3 1 6 24\ndirect\n0.966427 0.992476 0.979674 Li\n0.275694 0.642092 0.840926 Li\n0.524435 0.507758 0.499408 Li\n0.692066 0.361249 0.155604 Li\n0.358358 0.166317 0.687228 Li\n0.156360 0.691904 0.359328 Li\n0.857473 0.858227 0.851602 Mn\n0.652609 0.647770 0.637454 Mn\n0.346357 0.345363 0.343735 Mn\n0.147997 0.147970 0.150482 Sb\n0.943559 0.562339 0.245206 P\n0.554931 0.246804 0.949437 P\n0.247598 0.950179 0.557908 P\n0.758147 0.045464 0.461219 P\n0.453767 0.752596 0.038639 P\n0.046371 0.465856 0.758639 P\n0.865046 0.482715 0.761392 O\n0.742150 0.880363 0.464841 O\n0.925914 0.744435 0.077943 O\n0.434126 0.726486 0.890282 O\n0.761739 0.556589 0.400732 O\n0.013688 0.397391 0.172441 O\n0.741327 0.089949 0.911749 O\n0.523793 0.416574 0.778816 O\n0.398175 0.759458 0.562566 O\n0.833179 0.001079 0.607087 O\n0.900010 0.116626 0.252310 O\n0.613666 0.818931 0.968388 O\n0.396270 0.165544 0.023772 O\n0.089334 0.924309 0.746298 O\n0.177183 0.013644 0.395170 O\n0.581998 0.222177 0.462118 O\n0.460017 0.581747 0.217508 O\n0.250319 0.901987 0.112993 O\n0.030764 0.615960 0.812904 O\n0.214060 0.456606 0.579214 O\n0.542446 0.296658 0.100475 O\n0.117441 0.257098 0.900269 O\n0.308938 0.097047 0.535113 O\n0.096272 0.541263 0.300128 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Mn",
"Sb",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-Sb",
"density": 3.0691579146185863,
"density_atomic": 0.08232475174807488,
"volume": 485.8806027427271,
"volume_molar": 7.315103455675861,
"formula_full": "Li6 Mn3 Sb1 P6 O24",
"formula_reduced": "Li6Mn3Sb(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -293.56595151,
"energy_per_atom": -7.33914878775,
"energy_above_hull": null,
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"energy_uncorrected": -272.07395151,
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"updated_at": "2021-11-28T01:35:57.118000Z",
"spacegroup": 1
},
{
"id": "mp-867575",
"created_at": "2022-09-04T14:43:06.779668Z",
"structure_string": "Mn7 F16\n1.0\n9.069594 -3.282006 0.000000\n9.069594 3.282006 0.000000\n7.881937 0.000000 5.559151\nMn F\n7 16\ndirect\n0.888062 0.253132 0.519476 Mn\n0.480524 0.111938 0.746868 Mn\n0.746868 0.480524 0.111938 Mn\n0.253132 0.519476 0.888062 Mn\n0.519476 0.888062 0.253132 Mn\n0.111938 0.746868 0.480524 Mn\n0.000000 0.000000 0.000000 Mn\n0.763712 0.763712 0.763712 F\n0.982542 0.176835 0.719861 F\n0.851932 0.157849 0.403237 F\n0.596763 0.148068 0.842151 F\n0.823165 0.280139 0.017458 F\n0.280139 0.017458 0.823165 F\n0.842151 0.596763 0.148068 F\n0.424667 0.424667 0.424667 F\n0.575333 0.575333 0.575333 F\n0.157849 0.403237 0.851932 F\n0.719861 0.982542 0.176835 F\n0.176835 0.719861 0.982542 F\n0.403237 0.851932 0.157849 F\n0.148068 0.842151 0.596763 F\n0.017458 0.823165 0.280139 F\n0.236288 0.236288 0.236288 F\n",
"nsites": 23,
"nelements": 2,
"elements": [
"Mn",
"F"
],
"chemical_system": "F-Mn",
"density": 3.454721737282322,
"density_atomic": 0.06949637511556225,
"volume": 330.9525131599221,
"volume_molar": 8.665402691846971,
"formula_full": "Mn7 F16",
"formula_reduced": "Mn7F16",
"formula_anonymous": "A7B16",
"energy": -160.46074867000002,
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"updated_at": "2021-11-28T01:35:59.207000Z",
"spacegroup": 148
},
{
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"created_at": "2022-09-04T14:43:06.029303Z",
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"elements": [
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],
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"density": 8.421775606678954,
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"volume": 182.26461860471062,
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"formula_full": "Tb1 Mn6 Ge6",
"formula_reduced": "Tb(MnGe)6",
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},
{
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"structure_string": "Ca1 Eu1 Si4\n1.0\n-2.133774 2.133774 6.785794\n2.133774 -2.133774 6.785794\n2.133774 2.133774 -6.785794\nCa Eu Si\n1 1 4\ndirect\n0.250000 0.750000 0.500000 Ca\n0.000000 0.000000 0.000000 Eu\n0.665407 0.165407 0.500000 Si\n0.584536 0.584536 0.000000 Si\n0.834593 0.334593 0.500000 Si\n0.415464 0.415464 0.000000 Si\n",
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{
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"created_at": "2022-09-04T14:43:06.043940Z",
"structure_string": "Li3 Fe4 O8\n1.0\n5.190678 0.000000 0.000000\n-0.002512 5.611411 0.000000\n-0.003638 -0.014973 6.606009\nLi Fe O\n3 4 8\ndirect\n0.496046 0.418740 0.123489 Li\n0.000160 0.581781 0.877223 Li\n0.495522 0.917146 0.376738 Li\n0.999478 0.081980 0.125181 Fe\n0.497947 0.417557 0.625699 Fe\n0.998137 0.583223 0.374738 Fe\n0.499134 0.914984 0.872057 Fe\n0.366711 0.072885 0.109124 O\n0.429467 0.087931 0.635374 O\n0.892808 0.404576 0.140483 O\n0.858683 0.472962 0.616856 O\n0.366351 0.567636 0.385369 O\n0.388822 0.588026 0.864409 O\n0.878693 0.897432 0.337114 O\n0.863482 0.911125 0.910183 O\n",
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"elements": [
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],
"chemical_system": "Fe-Li-O",
"density": 3.2120924544444502,
"density_atomic": 0.07795714582237284,
"volume": 192.4134066449514,
"volume_molar": 7.724937459513445,
"formula_full": "Li3 Fe4 O8",
"formula_reduced": "Li3(FeO2)4",
"formula_anonymous": "A3B4C8",
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}
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}