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{
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"results": [
{
"id": "mp-569902",
"created_at": "2022-09-04T14:43:01.458544Z",
"structure_string": "Ga4 Se12 N8 Cl20\n1.0\n11.175856 0.000000 0.000000\n0.000000 9.808941 0.000000\n0.000000 9.612176 11.837983\nGa Se N Cl\n4 12 8 20\ndirect\n0.365569 0.284626 0.687720 Ga\n0.134431 0.284626 0.187720 Ga\n0.865569 0.715374 0.812280 Ga\n0.634431 0.715374 0.312280 Ga\n0.250371 0.644307 0.813567 Se\n0.773855 0.162055 0.395613 Se\n0.750371 0.355693 0.686433 Se\n0.749629 0.355693 0.186433 Se\n0.273855 0.837945 0.104387 Se\n0.226145 0.837945 0.604387 Se\n0.481682 0.832160 0.682777 Se\n0.018318 0.832160 0.182777 Se\n0.518318 0.167840 0.317223 Se\n0.726145 0.162055 0.895613 Se\n0.981682 0.167840 0.817223 Se\n0.249629 0.644307 0.313567 Se\n0.097285 0.694111 0.308278 N\n0.378696 0.886714 0.574470 N\n0.878696 0.113286 0.925530 N\n0.597285 0.305889 0.191722 N\n0.621304 0.113286 0.425530 N\n0.121304 0.886714 0.074470 N\n0.402715 0.694111 0.808278 N\n0.902715 0.305889 0.691722 N\n0.986383 0.615004 0.747680 Cl\n0.292728 0.026987 0.829698 Cl\n0.715816 0.528235 0.900709 Cl\n0.532435 0.740167 0.424449 Cl\n0.215816 0.471765 0.599291 Cl\n0.967565 0.740167 0.924449 Cl\n0.137616 0.074230 0.574113 Cl\n0.486383 0.384996 0.752320 Cl\n0.013617 0.384996 0.252320 Cl\n0.792728 0.973013 0.670302 Cl\n0.513617 0.615004 0.247680 Cl\n0.707272 0.973013 0.170302 Cl\n0.467565 0.259833 0.575551 Cl\n0.207272 0.026987 0.329698 Cl\n0.362384 0.074230 0.074113 Cl\n0.637616 0.925770 0.925887 Cl\n0.784184 0.528235 0.400709 Cl\n0.284184 0.471765 0.099291 Cl\n0.862384 0.925770 0.425887 Cl\n0.032435 0.259833 0.075551 Cl\n",
"nsites": 44,
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"elements": [
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"N",
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],
"chemical_system": "Cl-Ga-N-Se",
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"density_atomic": 0.03390564768499518,
"volume": 1297.7189053808295,
"volume_molar": 17.76146798890108,
"formula_full": "Ga4 Se12 N8 Cl20",
"formula_reduced": "GaSe3N2Cl5",
"formula_anonymous": "AB2C3D5",
"energy": -184.17343762,
"energy_per_atom": -4.185759945909091,
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"updated_at": "2021-11-28T01:36:06.343000Z",
"spacegroup": 14
},
{
"id": "mp-1112146",
"created_at": "2022-09-04T14:43:01.752387Z",
"structure_string": "Cs2 Na1 Pr1 Br6\n1.0\n0.000000 5.854102 5.854102\n5.854102 0.000000 5.854102\n5.854102 5.854102 0.000000\nCs Na Pr Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pr\n0.751738 0.248262 0.248262 Br\n0.248262 0.248262 0.751738 Br\n0.248262 0.751738 0.751738 Br\n0.248262 0.751738 0.248262 Br\n0.751738 0.248262 0.751738 Br\n0.751738 0.751738 0.248262 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Pr",
"Br"
],
"chemical_system": "Br-Cs-Na-Pr",
"density": 3.762403286769731,
"density_atomic": 0.024922359068571143,
"volume": 401.24612491482424,
"volume_molar": 24.163606436416146,
"formula_full": "Cs2 Na1 Pr1 Br6",
"formula_reduced": "Cs2NaPrBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.25732739,
"energy_per_atom": -3.925732739,
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"band_gap": 4.1252,
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"updated_at": "2021-11-28T01:36:06.366000Z",
"spacegroup": 225
},
{
"id": "mp-1041507",
"created_at": "2022-09-04T14:43:01.770490Z",
"structure_string": "Mg6 Ni6 As8 O32\n1.0\n5.145135 0.000000 0.000000\n0.000000 8.570131 0.000000\n0.000000 5.726200 14.894171\nMg Ni As O\n6 6 8 32\ndirect\n0.546168 0.310226 0.211262 Mg\n0.046168 0.689774 0.288738 Mg\n0.453832 0.689774 0.788738 Mg\n0.953832 0.310226 0.711262 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.489092 0.205765 0.624424 Ni\n0.510908 0.794235 0.375576 Ni\n0.989092 0.794235 0.875576 Ni\n0.010908 0.205765 0.124424 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.990303 0.042644 0.350095 As\n0.488052 0.417259 0.398025 As\n0.988052 0.582741 0.101975 As\n0.011948 0.417259 0.898025 As\n0.009697 0.957356 0.649905 As\n0.511948 0.582741 0.601975 As\n0.509697 0.042644 0.850095 As\n0.490303 0.957356 0.149905 As\n0.411813 0.801992 0.252591 O\n0.924177 0.753722 0.007820 O\n0.409343 0.395645 0.301201 O\n0.383786 0.144539 0.159144 O\n0.590657 0.604355 0.698799 O\n0.088187 0.801992 0.752591 O\n0.909343 0.604355 0.198799 O\n0.713638 0.514691 0.895459 O\n0.675966 0.094794 0.926834 O\n0.588187 0.198008 0.747409 O\n0.116214 0.144539 0.659144 O\n0.286362 0.485309 0.104541 O\n0.275871 0.574902 0.407188 O\n0.324034 0.905206 0.073166 O\n0.678231 0.987350 0.628590 O\n0.178231 0.012650 0.871410 O\n0.775871 0.425098 0.092812 O\n0.090657 0.395645 0.801201 O\n0.175966 0.905206 0.573166 O\n0.213638 0.485309 0.604541 O\n0.821769 0.987350 0.128590 O\n0.321769 0.012650 0.371410 O\n0.075823 0.246278 0.992180 O\n0.424177 0.246278 0.492180 O\n0.724129 0.425098 0.592812 O\n0.911813 0.198008 0.247409 O\n0.616214 0.855461 0.840856 O\n0.824034 0.094794 0.426834 O\n0.575823 0.753722 0.507820 O\n0.786362 0.514691 0.395459 O\n0.224129 0.574902 0.907188 O\n0.883786 0.855461 0.340856 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"Ni",
"As",
"O"
],
"chemical_system": "As-Mg-Ni-O",
"density": 4.0690910910386595,
"density_atomic": 0.07917768015080574,
"volume": 656.7507396144749,
"volume_molar": 7.605856534985531,
"formula_full": "Mg6 Ni6 As8 O32",
"formula_reduced": "Mg3Ni3(AsO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -339.96438102,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.167000Z",
"spacegroup": 14
},
{
"id": "mp-585226",
"created_at": "2022-09-04T14:43:01.779387Z",
"structure_string": "Li6 Fe4 P6 O24\n1.0\n4.418792 7.196083 0.000000\n-4.418792 7.196083 0.000000\n0.000000 4.859603 7.184690\nLi Fe P O\n6 4 6 24\ndirect\n0.235407 0.160281 0.358215 Li\n0.160281 0.235407 0.858215 Li\n0.000000 0.500000 0.500000 Li\n0.839719 0.764593 0.141785 Li\n0.500000 0.000000 0.000000 Li\n0.764593 0.839720 0.641785 Li\n0.637326 0.148040 0.147059 Fe\n0.148040 0.637326 0.647059 Fe\n0.851960 0.362674 0.352941 Fe\n0.362674 0.851960 0.852941 Fe\n0.255342 0.440023 0.031974 P\n0.955198 0.044802 0.750000 P\n0.440023 0.255342 0.531974 P\n0.559977 0.744658 0.468026 P\n0.044802 0.955198 0.250000 P\n0.744658 0.559977 0.968026 P\n0.122193 0.013997 0.800767 O\n0.013997 0.122193 0.300767 O\n0.099412 0.438833 0.226394 O\n0.407898 0.245941 0.069940 O\n0.186580 0.446312 0.892634 O\n0.769724 0.052615 0.919332 O\n0.323076 0.610976 0.956871 O\n0.438833 0.099412 0.726394 O\n0.245941 0.407898 0.569940 O\n0.446312 0.186580 0.392634 O\n0.389024 0.676924 0.543129 O\n0.052615 0.769724 0.419332 O\n0.947385 0.230276 0.580668 O\n0.610976 0.323076 0.456871 O\n0.553688 0.813420 0.607366 O\n0.754059 0.592102 0.430060 O\n0.561167 0.900588 0.273606 O\n0.676924 0.389024 0.043129 O\n0.230276 0.947385 0.080668 O\n0.813420 0.553688 0.107366 O\n0.592102 0.754059 0.930060 O\n0.900588 0.561167 0.773606 O\n0.986003 0.877807 0.699233 O\n0.877807 0.986003 0.199233 O\n",
"nsites": 40,
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"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.034044640890636,
"density_atomic": 0.08754316391381119,
"volume": 456.9174589049714,
"volume_molar": 6.879053133068132,
"formula_full": "Li6 Fe4 P6 O24",
"formula_reduced": "Li3Fe2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -295.67199546,
"energy_per_atom": -7.3917998865,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:59.196000Z",
"spacegroup": 15
},
{
"id": "mp-556478",
"created_at": "2022-09-04T14:43:01.586500Z",
"structure_string": "Sr4 H8 C8 O16\n1.0\n7.001334 0.000000 0.000000\n0.000000 7.385167 0.000000\n0.000000 0.000000 8.847250\nSr H C O\n4 8 8 16\ndirect\n0.004093 0.241225 0.664628 Sr\n0.995907 0.741225 0.835372 Sr\n0.504093 0.258775 0.335372 Sr\n0.495907 0.758775 0.164628 Sr\n0.471959 0.004171 0.778571 H\n0.709949 0.206465 0.989155 H\n0.528041 0.504171 0.721429 H\n0.028041 0.995829 0.278571 H\n0.971959 0.495829 0.221429 H\n0.790051 0.793535 0.489155 H\n0.290051 0.706465 0.510845 H\n0.209949 0.293535 0.010845 H\n0.386138 0.443090 0.699357 C\n0.886138 0.056910 0.300643 C\n0.230431 0.144572 0.008176 C\n0.269569 0.855428 0.508176 C\n0.769569 0.644572 0.491824 C\n0.113862 0.556910 0.199357 C\n0.613862 0.943090 0.800643 C\n0.730431 0.355428 0.991824 C\n0.154887 0.921878 0.604216 O\n0.743801 0.997497 0.226610 O\n0.845113 0.421878 0.895784 O\n0.256199 0.497497 0.273390 O\n0.125592 0.684599 0.103213 O\n0.361951 0.941490 0.407520 O\n0.374408 0.315401 0.603213 O\n0.625592 0.815401 0.896787 O\n0.861951 0.558510 0.592480 O\n0.874408 0.184599 0.396787 O\n0.756199 0.002503 0.726610 O\n0.138049 0.058510 0.907520 O\n0.345113 0.078122 0.104216 O\n0.654887 0.578122 0.395784 O\n0.638049 0.441490 0.092480 O\n0.243801 0.502503 0.773390 O\n",
"nsites": 36,
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"elements": [
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"C",
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],
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"density": 2.5795076149261544,
"density_atomic": 0.07869607724004489,
"volume": 457.4560926358502,
"volume_molar": 7.652402726035249,
"formula_full": "Sr4 H8 C8 O16",
"formula_reduced": "SrH2(CO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -251.48800148,
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"spacegroup": 19
},
{
"id": "mp-1215855",
"created_at": "2022-09-04T14:43:01.809126Z",
"structure_string": "Zr10 Ni1 Sn1 Sb4\n1.0\n0.000000 0.000000 5.560737\n-5.592625 5.592625 2.780369\n-5.592625 -5.592625 -2.780369\nZr Ni Sn Sb\n10 1 1 4\ndirect\n0.432564 0.860349 0.707025 Zr\n0.585888 0.139651 0.292975 Zr\n0.914112 0.292975 0.139651 Zr\n0.067436 0.707025 0.860349 Zr\n0.725538 0.707025 0.139651 Zr\n0.292913 0.292975 0.860349 Zr\n0.774462 0.139651 0.707025 Zr\n0.207087 0.860349 0.292975 Zr\n0.250000 0.500000 0.500000 Zr\n0.750000 0.500000 0.500000 Zr\n0.750000 0.000000 0.000000 Ni\n0.250000 0.000000 0.000000 Sn\n0.336283 0.500000 0.172567 Sb\n0.663717 0.500000 0.827433 Sb\n0.836283 0.827433 0.500000 Sb\n0.163717 0.172567 0.500000 Sb\n",
"nsites": 16,
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"elements": [
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"Sn",
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],
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"density": 7.526617437892501,
"density_atomic": 0.04599665315009775,
"volume": 347.8513957915218,
"volume_molar": 13.092562931368848,
"formula_full": "Zr10 Ni1 Sn1 Sb4",
"formula_reduced": "Zr10NiSnSb4",
"formula_anonymous": "ABC4D10",
"energy": -122.56273822,
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"updated_at": "2021-11-28T01:36:00.387000Z",
"spacegroup": 97
},
{
"id": "mp-1218438",
"created_at": "2022-09-04T14:43:01.935029Z",
"structure_string": "Sr3 Nd1 Fe2 O8\n1.0\n2.739379 -6.350883 0.000000\n2.739379 6.350883 0.000000\n0.000000 0.000000 5.493202\nSr Nd Fe O\n3 1 2 8\ndirect\n0.645501 0.354499 0.000000 Sr\n0.355697 0.644303 0.000000 Sr\n0.854589 0.145411 0.500000 Sr\n0.140676 0.859324 0.500000 Nd\n0.501307 0.498693 0.500000 Fe\n0.997248 0.002752 0.000000 Fe\n0.841551 0.158449 0.000000 O\n0.323480 0.676520 0.500000 O\n0.664533 0.335467 0.500000 O\n0.160886 0.839114 0.000000 O\n0.252695 0.245429 0.257862 O\n0.754571 0.747305 0.742138 O\n0.754571 0.747305 0.257862 O\n0.252695 0.245429 0.742138 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.619125277889702,
"density_atomic": 0.07324639191454006,
"volume": 191.13569466103456,
"volume_molar": 8.221757553636646,
"formula_full": "Sr3 Nd1 Fe2 O8",
"formula_reduced": "Sr3Nd(FeO4)2",
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"energy": -104.06258806,
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"spacegroup": 38
},
{
"id": "mp-1100715",
"created_at": "2022-09-04T14:43:02.590206Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.914931 0.000000 0.000000\n0.000000 9.816784 0.000000\n0.000000 1.739242 9.940024\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.249425 0.626334 Li\n0.500000 0.750575 0.373666 Li\n0.500000 0.244399 0.121123 Li\n0.000000 0.251673 0.375979 Li\n0.000000 0.757647 0.115298 Li\n0.000000 0.242353 0.884702 Li\n0.500000 0.755601 0.878877 Li\n0.000000 0.748327 0.624021 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.997013 0.754864 Mn\n0.000000 0.002987 0.245136 Mn\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.501688 0.249551 Co\n0.500000 0.498312 0.750449 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.110031 0.801462 O\n0.500000 0.616115 0.560355 O\n0.500000 0.106190 0.319287 O\n0.000000 0.105678 0.561724 O\n0.000000 0.617335 0.311000 O\n0.000000 0.117932 0.081732 O\n0.500000 0.616256 0.060430 O\n0.000000 0.613096 0.809334 O\n0.500000 0.383885 0.439645 O\n0.500000 0.889969 0.198538 O\n0.500000 0.383744 0.939570 O\n0.000000 0.386904 0.190666 O\n0.000000 0.882068 0.918268 O\n0.000000 0.382665 0.689000 O\n0.500000 0.893810 0.680713 O\n0.000000 0.894322 0.438276 O\n",
"nsites": 32,
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"elements": [
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"Mn",
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"O"
],
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"density": 4.220883132164997,
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"volume": 284.4362519048778,
"volume_molar": 5.352859831931226,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.64950704,
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},
{
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