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{
"id": "mp-1247654",
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"structure_string": "Sr1 Ca7 Ti2 Mn6 O24\n1.0\n7.695562 0.000000 0.000000\n0.000000 7.657284 0.001777\n0.000000 0.001777 7.657284\nSr Ca Ti Mn O\n1 7 2 6 24\ndirect\n0.250000 0.252770 0.252770 Sr\n0.250000 0.253415 0.746765 Ca\n0.250000 0.746765 0.253415 Ca\n0.250000 0.746538 0.746538 Ca\n0.750000 0.253387 0.253387 Ca\n0.750000 0.253356 0.746521 Ca\n0.750000 0.746521 0.253356 Ca\n0.750000 0.746590 0.746590 Ca\n0.999240 0.999077 0.999077 Ti\n0.500760 0.999077 0.999077 Ti\n0.999405 0.999363 0.500443 Mn\n0.999405 0.500443 0.999363 Mn\n0.999427 0.500467 0.500467 Mn\n0.500595 0.999363 0.500443 Mn\n0.500595 0.500443 0.999363 Mn\n0.500573 0.500467 0.500467 Mn\n0.997927 0.997966 0.253729 O\n0.999552 0.999546 0.746226 O\n0.997250 0.502746 0.250147 O\n0.999681 0.500313 0.749842 O\n0.502073 0.997966 0.253729 O\n0.500448 0.999546 0.746226 O\n0.502750 0.502746 0.250147 O\n0.500319 0.500313 0.749842 O\n0.250000 0.998260 0.998260 O\n0.250000 0.997164 0.503001 O\n0.250000 0.503001 0.997164 O\n0.250000 0.502796 0.502796 O\n0.750000 0.999508 0.999508 O\n0.750000 0.999737 0.500132 O\n0.750000 0.500132 0.999737 O\n0.750000 0.500328 0.500328 O\n0.997927 0.253729 0.997966 O\n0.997250 0.250147 0.502746 O\n0.999552 0.746226 0.999546 O\n0.999681 0.749842 0.500313 O\n0.502073 0.253729 0.997966 O\n0.502750 0.250147 0.502746 O\n0.500448 0.746226 0.999546 O\n0.500319 0.749842 0.500313 O\n",
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{
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"structure_string": "Y16 S24\n1.0\n-4.176584 4.176584 12.480237\n4.176584 -4.176584 12.480237\n4.176584 4.176584 -12.480237\nY S\n16 24\ndirect\n0.350922 0.451086 0.379242 Y\n0.071843 0.971680 0.620758 Y\n0.664888 0.664888 0.000000 Y\n0.375000 0.006603 0.131603 Y\n0.678157 0.798914 0.399837 Y\n0.085112 0.585112 0.500000 Y\n0.875000 0.243397 0.868397 Y\n0.399078 0.278320 0.600163 Y\n0.721680 0.321843 0.120758 Y\n0.414888 0.914888 0.500000 Y\n0.993397 0.125000 0.368397 Y\n0.756603 0.625000 0.631603 Y\n0.201086 0.600922 0.879242 Y\n0.335112 0.335112 0.000000 Y\n0.028320 0.649078 0.100163 Y\n0.548914 0.928157 0.899837 Y\n0.003714 0.618915 0.253909 S\n0.573636 0.327536 0.613570 S\n0.365006 0.749805 0.746091 S\n0.384994 0.631085 0.884799 S\n0.746286 0.500195 0.115201 S\n0.713966 0.960066 0.386430 S\n0.343504 0.938126 0.246978 S\n0.036034 0.922464 0.746100 S\n0.903474 0.656496 0.594622 S\n0.691148 0.096526 0.753022 S\n0.176364 0.289934 0.253900 S\n0.710066 0.963966 0.886430 S\n0.077536 0.823636 0.113570 S\n0.061874 0.308852 0.405378 S\n0.672464 0.286034 0.246100 S\n0.368915 0.253714 0.753909 S\n0.250195 0.996286 0.615201 S\n0.039934 0.426364 0.753900 S\n0.499805 0.615006 0.246091 S\n0.058852 0.311874 0.905378 S\n0.406496 0.153474 0.094622 S\n0.381085 0.634994 0.384799 S\n0.688126 0.593504 0.746978 S\n0.846526 0.941148 0.253022 S\n",
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"spacegroup": 122
},
{
"id": "mp-1046402",
"created_at": "2022-09-04T14:47:18.991654Z",
"structure_string": "Sr4 Mn4 Zn4 P8 O32\n1.0\n-1.464135 6.428361 -2.465700\n-10.839943 0.060236 2.246199\n3.901310 6.367981 5.953337\nSr Mn Zn P O\n4 4 4 8 32\ndirect\n0.751738 0.401164 0.046963 Sr\n0.751759 0.901167 0.046937 Sr\n0.248239 0.598856 0.953046 Sr\n0.248258 0.098829 0.953054 Sr\n0.277661 0.466544 0.558383 Mn\n0.722334 0.033437 0.441618 Mn\n0.277620 0.966498 0.558387 Mn\n0.722402 0.533511 0.441598 Mn\n0.730732 0.324136 0.645029 Zn\n0.730727 0.824136 0.645015 Zn\n0.269274 0.675863 0.354985 Zn\n0.269268 0.175865 0.354974 Zn\n0.193745 0.418623 0.224829 P\n0.193737 0.918635 0.224836 P\n0.806260 0.581364 0.775169 P\n0.806256 0.081382 0.775172 P\n0.720534 0.230176 0.298545 P\n0.720535 0.730176 0.298536 P\n0.279469 0.769823 0.701460 P\n0.279463 0.269822 0.701455 P\n0.649303 0.550483 0.904643 O\n0.649322 0.050480 0.904636 O\n0.350681 0.449519 0.095363 O\n0.350686 0.949517 0.095356 O\n0.259112 0.274619 0.213744 O\n0.259105 0.774623 0.213757 O\n0.740899 0.725378 0.786246 O\n0.740884 0.225384 0.786257 O\n0.025676 0.552361 0.777134 O\n0.025674 0.052364 0.777131 O\n0.974324 0.447638 0.222872 O\n0.974319 0.947637 0.222875 O\n0.420204 0.369623 0.697857 O\n0.420204 0.869628 0.697862 O\n0.579796 0.630373 0.302141 O\n0.579797 0.130370 0.302133 O\n0.174033 0.785470 0.580936 O\n0.174021 0.285455 0.580936 O\n0.825976 0.214541 0.419061 O\n0.825970 0.714533 0.419063 O\n0.128793 0.802284 0.866957 O\n0.128785 0.302288 0.866963 O\n0.871214 0.197717 0.133038 O\n0.871211 0.697707 0.133040 O\n0.191333 0.513693 0.384143 O\n0.191324 0.013701 0.384147 O\n0.808675 0.486303 0.615852 O\n0.808667 0.986307 0.615861 O\n0.586579 0.371740 0.359338 O\n0.586584 0.871736 0.359342 O\n0.413418 0.628263 0.640656 O\n0.413417 0.128258 0.640666 O\n",
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"elements": [
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"Zn",
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"density": 3.9901248946325905,
"density_atomic": 0.07850478761653636,
"volume": 662.3799844411865,
"volume_molar": 7.671049044060451,
"formula_full": "Sr4 Mn4 Zn4 P8 O32",
"formula_reduced": "SrMnZn(PO4)2",
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"spacegroup": 2
},
{
"id": "mp-1227349",
"created_at": "2022-09-04T14:47:18.999165Z",
"structure_string": "Ba1 Zn1 In3\n1.0\n-2.415606 2.415606 6.098536\n2.415606 -2.415606 6.098536\n2.415606 2.415606 -6.098536\nBa Zn In\n1 1 3\ndirect\n0.003601 0.003601 0.000000 Ba\n0.615591 0.615591 0.000000 Zn\n0.743647 0.243647 0.500000 In\n0.243647 0.743647 0.500000 In\n0.393514 0.393514 0.000000 In\n",
"nsites": 5,
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"spacegroup": 107
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{
"id": "mp-780202",
"created_at": "2022-09-04T14:47:19.005163Z",
"structure_string": "Li8 Fe4 O8 F4\n1.0\n4.099379 -0.000001 0.040540\n0.000000 8.883060 -0.000099\n-0.058195 -0.000066 5.882737\nLi Fe O F\n8 4 8 4\ndirect\n0.249994 0.747172 0.858096 Li\n0.249994 0.752831 0.358083 Li\n0.750005 0.247169 0.641920 Li\n0.750005 0.252827 0.141906 Li\n0.250007 0.418621 0.883488 Li\n0.250007 0.081376 0.383481 Li\n0.749992 0.918623 0.616522 Li\n0.749992 0.581378 0.116515 Li\n0.250006 0.395946 0.394835 Fe\n0.750008 0.604051 0.605150 Fe\n0.249990 0.104130 0.894892 Fe\n0.750005 0.895878 0.105096 Fe\n0.250002 0.578251 0.609129 O\n0.250001 0.921750 0.109113 O\n0.749998 0.078250 0.890891 O\n0.749999 0.421748 0.390875 O\n0.250003 0.245508 0.638022 O\n0.250003 0.254442 0.137958 O\n0.749997 0.745557 0.862044 O\n0.749995 0.754492 0.361980 O\n0.249990 0.926081 0.626291 F\n0.249991 0.573950 0.126253 F\n0.750008 0.426050 0.873749 F\n0.750008 0.073919 0.373712 F\n",
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{
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"structure_string": "Cr1 Re3 B4\n1.0\n-1.495186 1.514229 8.688142\n1.495186 -1.514229 8.688142\n1.495186 1.514229 -8.688142\nCr Re B\n1 3 4\ndirect\n0.943651 0.443651 0.500000 Cr\n0.809641 0.809641 0.000000 Re\n0.546339 0.046339 0.500000 Re\n0.194103 0.194103 0.000000 Re\n0.089785 0.589785 0.500000 B\n0.651947 0.651947 0.000000 B\n0.412113 0.912113 0.500000 B\n0.352421 0.352421 0.000000 B\n",
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{
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"structure_string": "Y2 Cu1 Au1\n1.0\n0.000000 3.548659 3.548659\n3.548659 0.000000 3.548659\n3.548659 3.548659 0.000000\nY Cu Au\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Y\n0.250000 0.250000 0.250000 Y\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Au\n",
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{
"id": "mp-1111155",
"created_at": "2022-09-04T14:47:19.021060Z",
"structure_string": "K2 Tl2 Br6\n1.0\n0.000000 5.872981 5.872981\n5.872981 0.000000 5.872981\n5.872981 5.872981 0.000000\nK Tl Br\n2 2 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.761491 0.238509 0.238509 Br\n0.238509 0.238509 0.761491 Br\n0.238509 0.761491 0.761491 Br\n0.238509 0.761491 0.238509 Br\n0.761491 0.238509 0.761491 Br\n0.761491 0.761491 0.238509 Br\n",
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"formula_full": "K2 Tl2 Br6",
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{
"id": "mp-1227036",
"created_at": "2022-09-04T14:47:19.104453Z",
"structure_string": "Cs4 Na4 Sn2 Ge2 F24\n1.0\n-6.679984 0.000000 0.000000\n0.000000 0.000000 -8.619011\n0.000000 -11.320648 0.000000\nCs Na Sn Ge F\n4 4 2 2 24\ndirect\n0.821934 0.495504 0.750285 Cs\n0.178066 0.004496 0.250285 Cs\n0.178066 0.495504 0.250285 Cs\n0.821934 0.004496 0.750285 Cs\n0.297062 0.250000 0.928149 Na\n0.703695 0.750000 0.071973 Na\n0.296305 0.750000 0.571973 Na\n0.702938 0.250000 0.428149 Na\n0.270235 0.750000 0.921066 Sn\n0.729765 0.750000 0.421066 Sn\n0.731662 0.250000 0.078353 Ge\n0.268338 0.250000 0.578353 Ge\n0.994866 0.250000 0.030078 F\n0.985225 0.750000 0.972519 F\n0.014775 0.750000 0.472519 F\n0.005134 0.250000 0.530078 F\n0.183611 0.250000 0.733580 F\n0.828693 0.750000 0.253870 F\n0.171307 0.750000 0.753870 F\n0.816389 0.250000 0.233580 F\n0.648002 0.250000 0.921555 F\n0.362389 0.750000 0.091263 F\n0.637611 0.750000 0.591263 F\n0.351998 0.250000 0.421555 F\n0.464778 0.250000 0.122377 F\n0.561711 0.750000 0.875675 F\n0.438289 0.750000 0.375675 F\n0.535222 0.250000 0.622377 F\n0.733407 0.461773 0.077905 F\n0.265197 0.981198 0.921630 F\n0.734803 0.518802 0.421630 F\n0.266593 0.038227 0.577905 F\n0.265197 0.518802 0.921630 F\n0.733407 0.038227 0.077905 F\n0.266593 0.461773 0.577905 F\n0.734803 0.981198 0.421630 F\n",
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{
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"structure_string": "Y4 Fe29 Si5\n1.0\n4.209842 2.431401 4.145299\n-4.203542 2.383103 4.166621\n-0.077464 -9.669542 8.335001\nY Fe Si\n4 29 5\ndirect\n0.653684 0.654979 0.326220 Y\n0.659477 0.650373 0.826640 Y\n0.340523 0.349627 0.173360 Y\n0.346316 0.345021 0.673780 Y\n0.309518 0.694393 0.998967 Fe\n0.300041 0.700126 0.499767 Fe\n0.690538 0.003179 0.151751 Fe\n0.699727 0.999813 0.651223 Fe\n0.998951 0.296537 0.351446 Fe\n0.000849 0.289999 0.855219 Fe\n0.300273 0.000187 0.348777 Fe\n0.309462 0.996821 0.848249 Fe\n0.999151 0.710001 0.144781 Fe\n0.001049 0.703463 0.648554 Fe\n0.699959 0.299874 0.500233 Fe\n0.690482 0.305607 0.001033 Fe\n0.339247 0.339095 0.421831 Fe\n0.336243 0.335301 0.924960 Fe\n0.335530 0.849501 0.167540 Fe\n0.340293 0.844793 0.669518 Fe\n0.835914 0.344409 0.171090 Fe\n0.844807 0.339345 0.670703 Fe\n0.663757 0.664699 0.075040 Fe\n0.660753 0.660905 0.578169 Fe\n0.659707 0.155207 0.330482 Fe\n0.664470 0.150499 0.832460 Fe\n0.155193 0.660655 0.329297 Fe\n0.164086 0.655591 0.828910 Fe\n0.998200 0.001366 0.249685 Fe\n0.001800 0.998634 0.750315 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Si\n0.898844 0.898517 0.449344 Si\n0.924371 0.889207 0.944717 Si\n0.075629 0.110793 0.055283 Si\n0.101156 0.101483 0.550656 Si\n",
"nsites": 38,
"nelements": 3,
"elements": [
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],
"chemical_system": "Fe-Si-Y",
"density": 6.930398610436331,
"density_atomic": 0.07496666794937454,
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"formula_full": "Y4 Fe29 Si5",
"formula_reduced": "Y4Fe29Si5",
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"updated_at": "2021-11-28T01:38:05.810000Z",
"spacegroup": 2
},
{
"id": "mp-675532",
"created_at": "2022-09-04T14:47:19.105260Z",
"structure_string": "La2 Ti12 O24\n1.0\n6.707377 0.000000 0.000000\n-3.201348 -6.546433 0.000000\n-1.434131 0.367543 -9.652643\nLa Ti O\n2 12 24\ndirect\n0.254191 0.558840 0.440128 La\n0.745809 0.441160 0.559872 La\n0.854360 0.438599 0.113892 Ti\n0.273814 0.108434 0.329004 Ti\n0.069400 0.906379 0.922263 Ti\n0.726186 0.891566 0.670996 Ti\n0.430150 0.925722 0.151409 Ti\n0.145640 0.561401 0.886108 Ti\n0.209569 0.970931 0.622584 Ti\n0.378952 0.400447 0.757923 Ti\n0.621048 0.599553 0.242077 Ti\n0.790431 0.029069 0.377416 Ti\n0.569850 0.074278 0.848591 Ti\n0.930600 0.093621 0.077737 Ti\n0.430632 0.562206 0.900299 O\n0.304102 0.228840 0.557142 O\n0.816820 0.988470 0.872326 O\n0.929942 0.638272 0.980684 O\n0.037624 0.218110 0.296416 O\n0.441426 0.900773 0.667431 O\n0.660657 0.153689 0.055737 O\n0.070058 0.361728 0.019316 O\n0.536812 0.598232 0.639738 O\n0.268129 0.122146 0.816707 O\n0.183180 0.011530 0.127674 O\n0.695898 0.771160 0.442858 O\n0.842463 0.125668 0.566689 O\n0.666982 0.332980 0.781253 O\n0.569368 0.437794 0.099701 O\n0.114784 0.464101 0.703159 O\n0.885216 0.535899 0.296841 O\n0.333018 0.667020 0.218747 O\n0.157537 0.874332 0.433311 O\n0.731871 0.877854 0.183293 O\n0.463188 0.401768 0.360262 O\n0.339343 0.846311 0.944263 O\n0.558574 0.099227 0.332569 O\n0.962376 0.781890 0.703584 O\n",
"nsites": 38,
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"elements": [
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"O"
],
"chemical_system": "La-O-Ti",
"density": 4.843221566062702,
"density_atomic": 0.08965611327798885,
"volume": 423.84170594342777,
"volume_molar": 6.716932666183817,
"formula_full": "La2 Ti12 O24",
"formula_reduced": "LaTi6O12",
"formula_anonymous": "AB6C12",
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -333.28135978,
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"updated_at": "2021-11-28T01:38:01.691000Z",
"spacegroup": 2
},
{
"id": "mp-1074759",
"created_at": "2022-09-04T14:47:19.147724Z",
"structure_string": "Mg8 Si4\n1.0\n5.514392 0.000000 0.000000\n0.679679 6.145440 0.000000\n2.404976 0.300569 7.139983\nMg Si\n8 4\ndirect\n0.230253 0.633269 0.517616 Mg\n0.802966 0.919855 0.898247 Mg\n0.763924 0.874747 0.451338 Mg\n0.823918 0.423670 0.866111 Mg\n0.236076 0.125253 0.548662 Mg\n0.197034 0.080145 0.101753 Mg\n0.176082 0.576330 0.133889 Mg\n0.769747 0.366731 0.482384 Mg\n0.616611 0.202600 0.207688 Si\n0.359336 0.394288 0.796528 Si\n0.383389 0.797400 0.792312 Si\n0.640664 0.605712 0.203472 Si\n",
"nsites": 12,
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"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.1053833100130452,
"density_atomic": 0.04959449244493421,
"volume": 241.96235122929926,
"volume_molar": 12.142761147694992,
"formula_full": "Mg8 Si4",
"formula_reduced": "Mg2Si",
"formula_anonymous": "AB2",
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"energy_per_atom": -2.830100631666667,
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"updated_at": "2021-11-28T01:38:02.140000Z",
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}
]
}