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{
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"results": [
{
"id": "mp-755564",
"created_at": "2022-09-04T14:46:16.479936Z",
"structure_string": "Li4 Mg4 Mn2 Fe2 P8 O32\n1.0\n4.810548 0.032822 5.958749\n0.066917 10.095365 0.002905\n-4.851396 -0.029374 5.991477\nLi Mg Mn Fe P O\n4 4 2 2 8 32\ndirect\n0.268405 0.002966 0.265176 Li\n0.768420 0.002963 0.765199 Li\n0.729040 0.505217 0.237407 Li\n0.229055 0.505214 0.737414 Li\n0.388386 0.720032 0.361360 Mg\n0.888343 0.720037 0.861358 Mg\n0.612841 0.223301 0.136862 Mg\n0.112828 0.223329 0.636850 Mg\n0.901335 0.782674 0.347699 Mn\n0.401295 0.782727 0.847614 Mn\n0.110793 0.277062 0.138842 Fe\n0.610830 0.277071 0.638862 Fe\n0.169438 0.600354 0.080840 P\n0.669432 0.600363 0.580848 P\n0.333553 0.096401 0.916715 P\n0.833537 0.096391 0.416726 P\n0.660454 0.903961 0.088427 P\n0.160452 0.903968 0.588440 P\n0.837033 0.402859 0.913966 P\n0.337038 0.402857 0.413965 P\n0.203098 0.450008 0.046610 O\n0.703081 0.450012 0.546651 O\n0.137629 0.661538 0.903504 O\n0.637636 0.661531 0.403481 O\n0.334651 0.673428 0.115685 O\n0.834670 0.673419 0.615701 O\n0.500413 0.389890 0.263055 O\n0.000398 0.389896 0.763050 O\n0.497930 0.890801 0.238760 O\n0.997928 0.890787 0.738767 O\n0.164520 0.173018 0.888553 O\n0.664502 0.173011 0.388571 O\n0.357684 0.161542 0.097517 O\n0.857672 0.161531 0.597538 O\n0.294988 0.947311 0.955256 O\n0.794995 0.947305 0.455253 O\n0.709428 0.047026 0.036693 O\n0.209395 0.047035 0.536680 O\n0.635950 0.833251 0.908665 O\n0.135985 0.833251 0.408656 O\n0.828127 0.824245 0.120313 O\n0.328134 0.824227 0.620329 O\n0.496723 0.113980 0.765271 O\n0.996707 0.113965 0.265286 O\n0.502983 0.619032 0.736127 O\n0.002989 0.619053 0.236116 O\n0.672067 0.323090 0.876925 O\n0.172072 0.323097 0.376902 O\n0.866662 0.330903 0.091040 O\n0.366650 0.330906 0.591044 O\n0.785912 0.546083 0.968717 O\n0.285914 0.546085 0.468714 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Mg",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mg-Mn-O-P",
"density": 3.1522538599882397,
"density_atomic": 0.08922658690833717,
"volume": 582.7859363646826,
"volume_molar": 6.749267195647156,
"formula_full": "Li4 Mg4 Mn2 Fe2 P8 O32",
"formula_reduced": "Li2Mg2MnFe(PO4)4",
"formula_anonymous": "ABC2D2E4F16",
"energy": -390.47107889,
"energy_per_atom": -7.509059209423077,
"energy_above_hull": null,
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"energy_uncorrected": -360.63907889,
"band_gap": 0.5470999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.803000Z",
"spacegroup": 1
},
{
"id": "mp-19114",
"created_at": "2022-09-04T14:47:16.786478Z",
"structure_string": "Ca4 Ni2 W2 O12\n1.0\n5.454043 -0.000026 -0.033831\n-0.000024 5.645388 0.000059\n-0.023957 0.000087 7.789336\nCa Ni W O\n4 2 2 12\ndirect\n0.985492 0.055408 0.253374 Ca\n0.514509 0.555404 0.246600 Ca\n0.014509 0.944592 0.746626 Ca\n0.485490 0.444596 0.753400 Ca\n0.000001 0.500000 0.500000 Ni\n0.500001 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.690377 0.284504 0.446546 O\n0.809596 0.784476 0.053434 O\n0.309623 0.715496 0.553454 O\n0.190404 0.215524 0.946566 O\n0.210679 0.194025 0.545184 O\n0.289289 0.694067 0.954834 O\n0.789321 0.805975 0.454815 O\n0.710711 0.305933 0.045166 O\n0.095529 0.468056 0.241262 O\n0.404515 0.968069 0.258752 O\n0.595486 0.031931 0.741248 O\n0.904472 0.531944 0.758738 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Ni",
"W",
"O"
],
"chemical_system": "Ca-Ni-O-W",
"density": 5.797794515487968,
"density_atomic": 0.08339221125218595,
"volume": 239.8305513151355,
"volume_molar": 7.221466692840746,
"formula_full": "Ca4 Ni2 W2 O12",
"formula_reduced": "Ca2NiWO6",
"formula_anonymous": "ABC2D6",
"energy": -157.03808286,
"energy_per_atom": -7.8519041430000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.83608286,
"band_gap": 2.9330000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.192000Z",
"spacegroup": 14
},
{
"id": "mp-1520998",
"created_at": "2022-09-04T14:46:28.368296Z",
"structure_string": "Sr1 Ca1 Zr1 Ti1 O6\n1.0\n0.000000 -4.047436 -4.047436\n4.047436 0.000000 -4.047436\n4.047436 -4.047436 0.000000\nSr Ca Zr Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ti\n0.757859 0.242141 0.242141 O\n0.242141 0.757859 0.757859 O\n0.757859 0.242141 0.757859 O\n0.242141 0.757859 0.242141 O\n0.757859 0.757859 0.242141 O\n0.242141 0.242141 0.757859 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Zr",
"Ti",
"O"
],
"chemical_system": "Ca-O-Sr-Ti-Zr",
"density": 4.542855596041015,
"density_atomic": 0.07541018977380821,
"volume": 132.60807365682086,
"volume_molar": 7.985844854738232,
"formula_full": "Sr1 Ca1 Zr1 Ti1 O6",
"formula_reduced": "SrCaZrTiO6",
"formula_anonymous": "ABCDE6",
"energy": -85.09468204,
"energy_per_atom": -8.509468204,
"energy_above_hull": null,
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"energy_uncorrected": -80.97268204,
"band_gap": 2.3639999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.862000Z",
"spacegroup": 216
},
{
"id": "mp-1520661",
"created_at": "2022-09-04T14:46:17.208216Z",
"structure_string": "Sr4 Ca4 Tb4 Bi4 O24\n1.0\n8.489481 0.000000 0.000000\n0.000000 8.480238 0.000000\n0.000000 0.000000 8.490849\nSr Ca Tb Bi O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Ca\n-0.000000 -0.000000 0.500000 Ca\n-0.000000 -0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.247792 0.249686 0.250016 Tb\n0.752208 0.750314 0.250016 Tb\n0.752208 0.249686 0.749984 Tb\n0.247792 0.750314 0.749984 Tb\n0.752543 0.750260 0.749809 Bi\n0.247457 0.249740 0.749809 Bi\n0.247457 0.750260 0.250191 Bi\n0.752543 0.249740 0.250191 Bi\n0.992912 0.193883 0.296130 O\n0.007088 0.806117 0.296130 O\n0.007088 0.193883 0.703870 O\n0.992912 0.806117 0.703870 O\n0.285049 0.992776 0.199723 O\n0.285049 0.007224 0.800277 O\n0.714951 0.007224 0.199723 O\n0.714951 0.992776 0.800277 O\n0.192083 0.293640 0.992015 O\n0.807917 0.293640 0.007985 O\n0.192083 0.706360 0.007985 O\n0.807917 0.706360 0.992015 O\n0.507583 0.294782 0.213178 O\n0.492416 0.705218 0.213178 O\n0.492416 0.294782 0.786822 O\n0.507583 0.705218 0.786822 O\n0.213172 0.506830 0.297102 O\n0.213172 0.493170 0.702898 O\n0.786828 0.493170 0.297102 O\n0.786828 0.506830 0.702898 O\n0.297814 0.215697 0.506766 O\n0.702186 0.215697 0.493234 O\n0.297814 0.784303 0.493234 O\n0.702186 0.784303 0.506766 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Tb",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Sr-Tb",
"density": 6.428313743647475,
"density_atomic": 0.0654364442386733,
"volume": 611.2801584099489,
"volume_molar": 9.203037894349524,
"formula_full": "Sr4 Ca4 Tb4 Bi4 O24",
"formula_reduced": "SrCaTbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -278.72924886,
"energy_per_atom": -6.9682312215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -262.24124886,
"band_gap": 2.0115,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.205000Z",
"spacegroup": 16
},
{
"id": "mp-780583",
"created_at": "2022-09-04T14:45:30.868399Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n-2.034430 2.549910 4.039844\n9.893311 -2.635740 3.874588\n0.046059 5.257297 0.043734\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.394422 0.160534 0.536515 Li\n0.105495 0.339431 0.963450 Li\n0.892581 0.660748 0.037450 Li\n0.607445 0.839217 0.462720 Li\n0.780496 0.382419 0.628052 Mn\n0.719425 0.117514 0.871915 Mn\n0.276601 0.879693 0.139240 Fe\n0.222906 0.620143 0.360778 Fe\n0.056828 0.129010 0.209213 B\n0.443139 0.371032 0.290792 B\n0.556168 0.631417 0.707524 B\n0.944030 0.868630 0.792362 B\n0.798296 0.159369 0.469903 O\n0.701679 0.340704 0.030131 O\n0.284647 0.084313 0.222468 O\n0.215260 0.415672 0.277487 O\n0.095318 0.148408 0.941332 O\n0.404623 0.351637 0.558679 O\n0.792940 0.591407 0.714014 O\n0.707255 0.908654 0.786045 O\n0.581990 0.649201 0.444447 O\n0.918203 0.850819 0.055495 O\n0.295690 0.657027 0.972960 O\n0.204563 0.842999 0.527028 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.197612579541218,
"density_atomic": 0.09537493437869121,
"volume": 251.63844312287264,
"volume_molar": 6.31417552130497,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -187.02634118,
"energy_per_atom": -7.7927642158333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -170.93434118,
"band_gap": 3.0729999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.931000Z",
"spacegroup": 2
},
{
"id": "mp-1234718",
"created_at": "2022-09-04T14:45:08.714091Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.202190 2.360823 4.498817\n5.007964 -2.178931 5.599118\n4.245801 2.621074 -6.097530\nMg Al H O\n1 4 12 12\ndirect\n0.319944 0.165914 0.026080 Mg\n0.442531 0.821642 0.271395 Al\n0.594164 0.168371 0.779998 Al\n0.930384 0.657542 0.612339 Al\n0.038905 0.328068 0.410911 Al\n0.023741 0.942567 0.548049 H\n0.986777 0.970458 0.263546 H\n0.615763 0.515838 0.928435 H\n0.364786 0.430136 0.019831 H\n0.190719 0.663908 0.472064 H\n0.803984 0.307220 0.554769 H\n0.289227 0.100742 0.277119 H\n0.659305 0.853631 0.702844 H\n0.513318 0.880741 0.009228 H\n0.317523 0.346756 0.898442 H\n0.178139 0.416029 0.133898 H\n0.809816 0.608825 0.836480 H\n0.953592 0.919017 0.615922 O\n0.128173 0.096035 0.437886 O\n0.514753 0.413643 0.748918 O\n0.484388 0.602859 0.303975 O\n0.026122 0.570693 0.415563 O\n0.866509 0.389873 0.517125 O\n0.455370 0.073911 0.306682 O\n0.505329 0.911272 0.579887 O\n0.409648 0.770340 0.987692 O\n0.636258 0.164393 0.029353 O\n0.033739 0.272540 0.025242 O\n0.960780 0.720295 0.898507 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Mg",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Mg-O",
"density": 2.379250269552347,
"density_atomic": 0.12354845587518586,
"volume": 234.7257178940147,
"volume_molar": 4.87431487293037,
"formula_full": "Mg1 Al4 H12 O12",
"formula_reduced": "MgAl4(HO)12",
"formula_anonymous": "AB4C12D12",
"energy": -173.14746468,
"energy_per_atom": -5.970602230344828,
"energy_above_hull": null,
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"energy_uncorrected": -164.90346468,
"band_gap": 3.6481,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.324000Z",
"spacegroup": 1
},
{
"id": "mp-755125",
"created_at": "2022-09-04T14:45:07.742140Z",
"structure_string": "Li4 Mn4 Si4 O16\n1.0\n2.862649 -2.975617 3.901467\n5.716154 -0.000034 -7.796201\n2.862644 2.975642 3.901490\nLi Mn Si O\n4 4 4 16\ndirect\n0.500176 0.999972 0.999935 Li\n0.000164 0.499983 0.499872 Li\n0.750005 0.249954 0.249929 Li\n0.250012 0.749955 0.749920 Li\n0.499931 0.500087 0.500222 Mn\n0.500160 0.000197 0.500081 Mn\n0.000371 0.000099 0.000029 Mn\n0.999283 0.499748 0.000141 Mn\n0.067232 0.182966 0.567222 Si\n0.567095 0.683016 0.067180 Si\n0.432695 0.317097 0.932771 Si\n0.932821 0.817053 0.432818 Si\n0.886307 0.128698 0.386201 O\n0.385934 0.628588 0.886212 O\n0.378066 0.135531 0.877932 O\n0.877957 0.635445 0.377928 O\n0.122062 0.364519 0.622051 O\n0.622173 0.864609 0.122047 O\n0.613564 0.371248 0.113848 O\n0.113937 0.871358 0.613829 O\n0.359701 0.122958 0.394447 O\n0.859538 0.622868 0.894490 O\n0.894647 0.122892 0.859652 O\n0.394502 0.622910 0.359679 O\n0.605554 0.377059 0.640282 O\n0.105694 0.877051 0.140242 O\n0.140132 0.377024 0.105551 O\n0.640284 0.877113 0.605491 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.851165851598374,
"density_atomic": 0.10544529630651614,
"volume": 265.5405312590477,
"volume_molar": 5.711151631168447,
"formula_full": "Li4 Mn4 Si4 O16",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy": -217.19538518,
"energy_per_atom": -7.7569780421428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -199.53138518,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.946000Z",
"spacegroup": 74
},
{
"id": "mp-1229321",
"created_at": "2022-09-04T14:45:19.988261Z",
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"formula_reduced": "H",
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -6.68052013,
"band_gap": 6.2332,
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"updated_at": "2021-11-28T01:38:26.242000Z",
"spacegroup": 65
}
]
}