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{
"id": "mp-27370",
"created_at": "2022-09-04T14:48:28.086039Z",
"structure_string": "P10 Au7 I1\n1.0\n3.133214 -5.426885 0.000000\n3.133214 5.426885 0.000000\n0.000000 0.000000 11.400595\nP Au I\n10 7 1\ndirect\n0.666667 0.333333 0.706072 P\n0.376588 0.000000 0.796903 P\n0.623412 0.623412 0.203097 P\n0.000000 0.376588 0.203097 P\n0.000000 0.376588 0.796903 P\n0.623412 0.623412 0.796903 P\n0.376588 0.000000 0.203097 P\n0.333333 0.666667 0.293928 P\n0.333333 0.666667 0.706072 P\n0.666667 0.333333 0.293928 P\n0.333333 0.666667 0.500000 Au\n0.000000 0.000000 0.230781 Au\n0.666667 0.333333 0.500000 Au\n0.000000 0.000000 0.769219 Au\n0.000000 0.454488 0.000000 Au\n0.545512 0.545512 0.000000 Au\n0.454488 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 I\n",
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{
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"structure_string": "Mn2 Cr1 Ni3 P6 O24\n1.0\n7.393441 -4.318973 0.000000\n7.393441 4.318973 0.000000\n4.870457 0.000000 7.042382\nMn Cr Ni P O\n2 1 3 6 24\ndirect\n0.001711 0.001711 0.001711 Mn\n0.500259 0.500259 0.500259 Mn\n0.858179 0.858179 0.858179 Cr\n0.143287 0.143287 0.143287 Ni\n0.357753 0.357753 0.357753 Ni\n0.643002 0.643002 0.643002 Ni\n0.750268 0.043223 0.458618 P\n0.043223 0.458618 0.750268 P\n0.458618 0.750268 0.043223 P\n0.542796 0.249463 0.955734 P\n0.955734 0.542796 0.249463 P\n0.249463 0.955734 0.542796 P\n0.310576 0.109053 0.513957 O\n0.513957 0.310576 0.109053 O\n0.911424 0.056817 0.261720 O\n0.109053 0.513957 0.310576 O\n0.818946 0.997311 0.617854 O\n0.591379 0.240667 0.451443 O\n0.056817 0.261720 0.911424 O\n0.240667 0.451443 0.591379 O\n0.389058 0.185818 0.986783 O\n0.451443 0.591379 0.240667 O\n0.743711 0.086071 0.934541 O\n0.986783 0.389058 0.185818 O\n0.997311 0.617854 0.818946 O\n0.261720 0.911424 0.056817 O\n0.561179 0.407678 0.754681 O\n0.617854 0.818946 0.997311 O\n0.754681 0.561179 0.407678 O\n0.934541 0.743711 0.086071 O\n0.407678 0.754681 0.561179 O\n0.185818 0.986783 0.389058 O\n0.891389 0.489716 0.683934 O\n0.086071 0.934541 0.743711 O\n0.489716 0.683934 0.891389 O\n0.683934 0.891389 0.489716 O\n",
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"density": 3.3516086414252007,
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"formula_full": "Mn2 Cr1 Ni3 P6 O24",
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"spacegroup": 146
},
{
"id": "mp-5479",
"created_at": "2022-09-04T14:48:28.088861Z",
"structure_string": "Rb1 Al1 F4\n1.0\n3.713790 0.000000 0.000000\n0.000000 3.713790 0.000000\n0.000000 0.000000 6.399373\nRb Al F\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.778991 F\n0.500000 0.500000 0.221009 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
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"formula_full": "Rb1 Al1 F4",
"formula_reduced": "RbAlF4",
"formula_anonymous": "ABC4",
"energy": -34.19904919,
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{
"id": "mp-5839",
"created_at": "2022-09-04T14:48:28.089424Z",
"structure_string": "Ti2 P2 O8\n1.0\n2.641674 -4.022713 0.000000\n2.641674 4.022713 0.000000\n0.000000 0.000000 6.590652\nTi P O\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.654167 0.345833 0.250000 P\n0.345833 0.654167 0.750000 P\n0.238183 0.761817 0.557977 O\n0.761817 0.238183 0.057977 O\n0.761817 0.238183 0.442023 O\n0.238183 0.761817 0.942023 O\n0.701392 0.787808 0.750000 O\n0.298608 0.212192 0.250000 O\n0.787808 0.701392 0.250000 O\n0.212192 0.298608 0.750000 O\n",
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"volume": 140.07371499381657,
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"formula_full": "Ti2 P2 O8",
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{
"id": "mp-1048464",
"created_at": "2022-09-04T14:48:28.089834Z",
"structure_string": "Mg4 Nb4 Fe2 O16\n1.0\n5.212256 0.016064 0.026659\n-0.009430 5.779252 -1.779701\n0.100495 -0.050994 10.106211\nMg Nb Fe O\n4 4 2 16\ndirect\n0.754583 0.411982 0.541234 Mg\n0.748708 0.869983 0.457465 Mg\n0.248776 0.588001 0.457110 Mg\n0.254674 0.130271 0.541240 Mg\n0.746929 0.286191 0.232101 Nb\n0.756228 0.053532 0.766366 Nb\n0.256250 0.714085 0.766234 Nb\n0.246948 0.946941 0.232262 Nb\n0.751297 0.654460 0.999358 Fe\n0.251130 0.346164 0.999336 Fe\n0.084943 0.181326 0.142238 O\n0.418359 0.038039 0.856134 O\n0.918318 0.819366 0.856103 O\n0.584948 0.962015 0.142267 O\n0.595795 0.435477 0.118541 O\n0.906676 0.317094 0.880096 O\n0.406647 0.564460 0.880074 O\n0.095604 0.684179 0.118648 O\n0.460786 0.293041 0.375323 O\n0.042478 0.917345 0.623195 O\n0.387762 0.836502 0.381727 O\n0.115520 0.454144 0.616664 O\n0.615547 0.163672 0.616726 O\n0.887691 0.546096 0.381731 O\n0.960813 0.083090 0.375378 O\n0.542448 0.706977 0.623102 O\n",
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"formula_full": "Mg4 Nb4 Fe2 O16",
"formula_reduced": "Mg2Nb2FeO8",
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"energy": -217.01962135,
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{
"id": "mp-1212680",
"created_at": "2022-09-04T14:48:28.099687Z",
"structure_string": "Ga20 Ir12\n1.0\n5.878554 0.000000 0.000000\n0.000000 5.878554 0.000000\n0.000000 0.000000 14.423852\nGa Ir\n20 12\ndirect\n0.230314 0.349338 0.051650 Ga\n0.769686 0.650662 0.051650 Ga\n0.349338 0.769686 0.948350 Ga\n0.730314 0.150662 0.551650 Ga\n0.650662 0.230314 0.948350 Ga\n0.269686 0.849338 0.551650 Ga\n0.849338 0.730314 0.448350 Ga\n0.150662 0.269686 0.448350 Ga\n0.342279 0.303478 0.651287 Ga\n0.657721 0.696522 0.651287 Ga\n0.303478 0.657721 0.348713 Ga\n0.842279 0.196522 0.151287 Ga\n0.696522 0.342279 0.348713 Ga\n0.157721 0.803478 0.151287 Ga\n0.803478 0.842279 0.848713 Ga\n0.196522 0.157721 0.848713 Ga\n0.329206 0.170794 0.250000 Ga\n0.670794 0.829206 0.250000 Ga\n0.170794 0.670794 0.750000 Ga\n0.829206 0.329206 0.750000 Ga\n0.000000 0.000000 0.328654 Ir\n0.000000 0.000000 0.671346 Ir\n0.500000 0.500000 0.828654 Ir\n0.500000 0.500000 0.171346 Ir\n0.000000 0.500000 0.586309 Ir\n0.500000 0.000000 0.413691 Ir\n0.500000 0.000000 0.086309 Ir\n0.000000 0.500000 0.913691 Ir\n0.000000 0.500000 0.250000 Ir\n0.500000 0.000000 0.750000 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n",
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"spacegroup": 118
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{
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"created_at": "2022-09-04T14:48:28.116340Z",
"structure_string": "Fe6 S8\n1.0\n0.000000 4.741525 4.741525\n4.741525 0.000000 4.741525\n4.741525 4.741525 0.000000\nFe S\n6 8\ndirect\n0.125000 0.125000 0.625000 Fe\n0.125000 0.625000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Fe\n0.369935 0.369935 0.369935 S\n0.359805 0.880065 0.880065 S\n0.880065 0.880065 0.359805 S\n0.880065 0.359805 0.880065 S\n0.369935 0.369935 0.890195 S\n0.369935 0.890195 0.369935 S\n0.880065 0.880065 0.880065 S\n0.890195 0.369935 0.369935 S\n",
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{
"id": "mp-1100409",
"created_at": "2022-09-04T14:48:28.117112Z",
"structure_string": "Li1 Ca1 Sb1\n1.0\n0.000000 3.349095 3.349095\n3.349095 0.000000 3.349095\n3.349095 3.349095 0.000000\nLi Ca Sb\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sb\n",
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{
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"structure_string": "Co1 Cu4 O8\n1.0\n5.466302 0.000000 0.000000\n-0.020390 5.696431 0.000000\n-1.756460 -2.836699 5.091391\nCo Cu O\n1 4 8\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.846369 0.309634 0.624918 O\n0.768052 0.728602 0.019635 O\n0.762791 0.299482 0.038341 O\n0.857126 0.814637 0.630147 O\n0.142874 0.185363 0.369853 O\n0.237209 0.700518 0.961659 O\n0.231948 0.271398 0.980365 O\n0.153631 0.690366 0.375082 O\n",
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{
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"structure_string": "Na1 Pr1 Dy1 Fe1 O6\n1.0\n0.000000 -4.019411 -4.019411\n4.019411 0.000000 -4.019411\n4.019411 -4.019411 0.000000\nNa Pr Dy Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Pr\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.730998 0.269002 0.269002 O\n0.269002 0.730998 0.730998 O\n0.730998 0.269002 0.730998 O\n0.269002 0.730998 0.269002 O\n0.730998 0.730998 0.269002 O\n0.269002 0.269002 0.730998 O\n",
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{
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"id": "mp-761083",
"created_at": "2022-09-04T14:48:28.127581Z",
"structure_string": "Li18 V6 P16 O58\n1.0\n9.907955 0.000000 0.000000\n-4.933992 8.603553 0.000000\n-0.044079 -0.020234 13.708567\nLi V P O\n18 6 16 58\ndirect\n0.658682 0.764669 0.064875 Li\n0.668829 0.901872 0.562545 Li\n0.232373 0.330747 0.561516 Li\n0.316784 0.654923 0.376721 Li\n0.333832 0.666863 0.879587 Li\n0.101962 0.341963 0.071884 Li\n0.233290 0.892664 0.065162 Li\n0.901594 0.241528 0.426251 Li\n0.014714 0.436634 0.255952 Li\n0.097425 0.766579 0.561550 Li\n0.770796 0.094156 0.935102 Li\n0.906385 0.675956 0.935103 Li\n0.666121 0.333128 0.618757 Li\n0.768173 0.665803 0.434046 Li\n0.333343 0.100522 0.434285 Li\n0.324726 0.229871 0.934986 Li\n0.999643 0.000449 0.000090 Li\n0.002444 0.000679 0.493906 Li\n0.001704 0.565839 0.749069 V\n0.565055 0.998584 0.749247 V\n0.685038 0.331875 0.131461 V\n0.428577 0.994266 0.253028 V\n0.563431 0.566782 0.252486 V\n0.433686 0.435089 0.749263 V\n0.683583 0.773214 0.844789 P\n0.683795 0.912261 0.345555 P\n0.227361 0.316722 0.346373 P\n0.335886 0.666267 0.122281 P\n0.333752 0.666821 0.622408 P\n0.089722 0.315642 0.845174 P\n0.910352 0.226133 0.654926 P\n0.226811 0.910188 0.844632 P\n0.775963 0.090987 0.153233 P\n0.090283 0.769828 0.347176 P\n0.907287 0.686101 0.154992 P\n0.661724 0.328897 0.375302 P\n0.667160 0.333281 0.878525 P\n0.772756 0.683276 0.655544 P\n0.315675 0.089556 0.655587 P\n0.318251 0.223492 0.154435 P\n0.767371 0.771297 0.566230 O\n0.674946 0.753953 0.345275 O\n0.762483 0.990971 0.065626 O\n0.672403 0.922081 0.843898 O\n0.520676 0.630073 0.834165 O\n0.490419 0.677877 0.163719 O\n0.372714 0.480696 0.335499 O\n0.230266 0.232853 0.065780 O\n0.250528 0.328233 0.844126 O\n0.486337 0.810617 0.662388 O\n0.519788 0.891898 0.336288 O\n0.324502 0.513794 0.661935 O\n0.349409 0.682602 0.012047 O\n0.335526 0.667721 0.512637 O\n0.195585 0.517138 0.157320 O\n0.370314 0.890551 0.833896 O\n0.328968 0.812304 0.163243 O\n0.079414 0.323383 0.345780 O\n0.999452 0.213459 0.750463 O\n0.003455 0.230068 0.566099 O\n0.998333 0.224159 0.934304 O\n0.109155 0.478920 0.835073 O\n0.189138 0.675254 0.661524 O\n0.911498 0.254282 0.146611 O\n0.112610 0.630902 0.340678 O\n0.245169 0.925172 0.343806 O\n0.783370 0.004002 0.249239 O\n0.776615 0.006783 0.433674 O\n0.226888 0.996046 0.566459 O\n0.750172 0.078248 0.655137 O\n0.889156 0.369568 0.667382 O\n0.078416 0.750018 0.843803 O\n0.797869 0.316871 0.333608 O\n0.881238 0.518251 0.159037 O\n0.002019 0.776107 0.066334 O\n0.995728 0.775650 0.433784 O\n0.996293 0.777407 0.250313 O\n0.921583 0.671840 0.655284 O\n0.674322 0.188130 0.844426 O\n0.626836 0.111835 0.164161 O\n0.811994 0.485428 0.844674 O\n0.665446 0.332681 0.992509 O\n0.654900 0.332367 0.485559 O\n0.670581 0.483493 0.334993 O\n0.480041 0.110310 0.668197 O\n0.504691 0.187491 0.335046 O\n0.747111 0.674278 0.154945 O\n0.786425 0.785767 0.750480 O\n0.774626 0.771993 0.934317 O\n0.630019 0.519408 0.668240 O\n0.514712 0.326100 0.843919 O\n0.490683 0.363317 0.161939 O\n0.328132 0.074458 0.152273 O\n0.227952 0.001626 0.934389 O\n0.213709 0.000852 0.750572 O\n0.327024 0.249392 0.655565 O\n0.236940 0.227142 0.434313 O\n0.224780 0.218775 0.249215 O\n",
"nsites": 98,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.634728782404266,
"density_atomic": 0.0838633396012327,
"volume": 1168.56782076634,
"volume_molar": 7.180897861491174,
"formula_full": "Li18 V6 P16 O58",
"formula_reduced": "Li9V3P8O29",
"formula_anonymous": "A3B8C9D29",
"energy": -728.09165464,
"energy_per_atom": -7.42950668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -678.04565464,
"band_gap": 1.4196,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9996295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:13.806000Z",
"spacegroup": 1
}
]
}