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{
"id": "mp-21515",
"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-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",
"nsites": 32,
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"elements": [
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],
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"density": 12.329725592485856,
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"volume": 498.450781721557,
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"formula_full": "Ga20 Ir12",
"formula_reduced": "Ga5Ir3",
"formula_anonymous": "A3B5",
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"updated_at": "2021-11-28T01:39:23.616000Z",
"spacegroup": 118
},
{
"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",
"nsites": 26,
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"elements": [
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"volume": 303.9389508505543,
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"formula_full": "Mg4 Nb4 Fe2 O16",
"formula_reduced": "Mg2Nb2FeO8",
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"spacegroup": 15
},
{
"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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"elements": [
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"P",
"O"
],
"chemical_system": "O-P-Ti",
"density": 3.3866265390422945,
"density_atomic": 0.08566917783632517,
"volume": 140.07371499381657,
"volume_molar": 7.029530237240715,
"formula_full": "Ti2 P2 O8",
"formula_reduced": "TiPO4",
"formula_anonymous": "ABC4",
"energy": -101.68315294,
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"updated_at": "2021-11-28T01:39:23.834000Z",
"spacegroup": 63
},
{
"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",
"nsites": 6,
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"density": 3.5453317946090768,
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"volume": 88.26166371816511,
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"formula_full": "Rb1 Al1 F4",
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"spacegroup": 123
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{
"id": "mp-760233",
"created_at": "2022-09-04T14:48:28.088278Z",
"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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"formula_full": "Mn2 Cr1 Ni3 P6 O24",
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"spacegroup": 146
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{
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"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": "Hf10 Ge6\n1.0\n3.996713 -6.922509 0.000000\n3.996713 6.922509 0.000000\n0.000000 0.000000 5.567256\nHf Ge\n10 6\ndirect\n0.333333 0.666667 0.000000 Hf\n0.666667 0.333333 0.500000 Hf\n0.666667 0.333333 0.000000 Hf\n0.333333 0.666667 0.500000 Hf\n0.252525 0.000000 0.250000 Hf\n0.252525 0.252525 0.750000 Hf\n0.000000 0.747475 0.750000 Hf\n0.000000 0.252525 0.250000 Hf\n0.747475 0.747475 0.250000 Hf\n0.747475 0.000000 0.750000 Hf\n0.610269 0.000000 0.250000 Ge\n0.610269 0.610269 0.750000 Ge\n0.000000 0.389731 0.750000 Ge\n0.000000 0.610269 0.250000 Ge\n0.389731 0.389731 0.250000 Ge\n0.389731 0.000000 0.750000 Ge\n",
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"formula_full": "Hf10 Ge6",
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{
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