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{
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"results": [
{
"id": "mp-867250",
"created_at": "2022-09-04T14:39:05.581554Z",
"structure_string": "Li1 Zn2 Pd1\n1.0\n0.000000 3.060112 3.060112\n3.060112 0.000000 3.060112\n3.060112 3.060112 0.000000\nLi Zn Pd\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Pd\n",
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"elements": [
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"Zn",
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],
"chemical_system": "Li-Pd-Zn",
"density": 7.0748208460507085,
"density_atomic": 0.06979399047653276,
"volume": 57.31152456951066,
"volume_molar": 8.62845170319479,
"formula_full": "Li1 Zn2 Pd1",
"formula_reduced": "LiZn2Pd",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "mp-777153",
"created_at": "2022-09-04T14:39:05.580696Z",
"structure_string": "Li4 Fe4 Ni2 O12\n1.0\n2.523948 -4.373081 0.000000\n2.523948 4.373081 0.000000\n0.000000 0.000000 10.158643\nLi Fe Ni O\n4 4 2 12\ndirect\n0.158804 0.658804 0.250000 Li\n0.341196 0.841196 0.750000 Li\n0.658804 0.158804 0.250000 Li\n0.841196 0.341196 0.750000 Li\n0.335770 0.664230 0.000000 Fe\n0.164230 0.835770 0.500000 Fe\n0.835770 0.164230 0.500000 Fe\n0.664230 0.335770 0.000000 Fe\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.144331 0.507392 0.604562 O\n0.855669 0.492608 0.395438 O\n0.007392 0.644331 0.895438 O\n0.355669 0.992608 0.104562 O\n0.648643 0.648643 0.098099 O\n0.851357 0.851357 0.598099 O\n0.148643 0.148643 0.401901 O\n0.492608 0.855669 0.395438 O\n0.351357 0.351357 0.901901 O\n0.644331 0.007392 0.895438 O\n0.992608 0.355669 0.104562 O\n0.507392 0.144331 0.604562 O\n",
"nsites": 22,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.150585660918032,
"density_atomic": 0.09810453013802198,
"volume": 224.2506025873473,
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"formula_full": "Li4 Fe4 Ni2 O12",
"formula_reduced": "Li2Fe2NiO6",
"formula_anonymous": "AB2C2D6",
"energy": -146.0560587,
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"updated_at": "2021-11-28T01:34:24.703000Z",
"spacegroup": 64
},
{
"id": "mp-1207381",
"created_at": "2022-09-04T14:39:05.577892Z",
"structure_string": "Zr2 Si6 Pd6\n1.0\n1.925552 -7.866639 0.000000\n1.925552 7.866639 0.000000\n0.000000 0.000000 7.132011\nZr Si Pd\n2 6 6\ndirect\n0.988809 0.011191 0.250000 Zr\n0.011191 0.988809 0.750000 Zr\n0.573641 0.426359 0.032287 Si\n0.426359 0.573641 0.967713 Si\n0.426359 0.573641 0.532287 Si\n0.573641 0.426359 0.467713 Si\n0.738232 0.261768 0.250000 Si\n0.261768 0.738232 0.750000 Si\n0.339750 0.660250 0.250000 Pd\n0.660250 0.339750 0.750000 Pd\n0.824669 0.175331 0.553075 Pd\n0.175331 0.824669 0.446925 Pd\n0.175331 0.824669 0.053075 Pd\n0.824669 0.175331 0.946925 Pd\n",
"nsites": 14,
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"elements": [
"Zr",
"Si",
"Pd"
],
"chemical_system": "Pd-Si-Zr",
"density": 7.6044898501746925,
"density_atomic": 0.06479501033592042,
"volume": 216.0660200132543,
"volume_molar": 9.294142756948531,
"formula_full": "Zr2 Si6 Pd6",
"formula_reduced": "Zr(SiPd)3",
"formula_anonymous": "AB3C3",
"energy": -90.53748189,
"energy_per_atom": -6.466962992142856,
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"energy_uncorrected": -90.96348189,
"band_gap": 0.0,
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"total_magnetization": 0.0003492,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.816000Z",
"spacegroup": 63
},
{
"id": "mp-1218835",
"created_at": "2022-09-04T14:39:05.575666Z",
"structure_string": "Sn2 Ge2 Se4\n1.0\n4.038015 0.000000 0.000000\n0.000000 4.572809 0.000000\n0.000000 0.000000 11.446384\nSn Ge Se\n2 2 4\ndirect\n0.500000 0.353142 0.385589 Sn\n0.500000 0.646858 0.885589 Sn\n0.000000 0.126519 0.625609 Ge\n0.000000 0.873481 0.125609 Ge\n0.000000 0.234500 0.845547 Se\n0.000000 0.765500 0.345547 Se\n0.500000 0.239518 0.143255 Se\n0.500000 0.760482 0.643255 Se\n",
"nsites": 8,
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"elements": [
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"Ge",
"Se"
],
"chemical_system": "Ge-Se-Sn",
"density": 5.488088121542885,
"density_atomic": 0.0378504185101917,
"volume": 211.35829707790154,
"volume_molar": 15.91036769746275,
"formula_full": "Sn2 Ge2 Se4",
"formula_reduced": "SnGeSe2",
"formula_anonymous": "ABC2",
"energy": -35.65701611,
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"energy_uncorrected": -33.76901611,
"band_gap": 0.7457000000000003,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.239000Z",
"spacegroup": 26
},
{
"id": "mp-1186135",
"created_at": "2022-09-04T14:39:05.573163Z",
"structure_string": "Na1 Li2 Sn1\n1.0\n0.000000 3.462257 3.462257\n3.462257 0.000000 3.462257\n3.462257 3.462257 0.000000\nNa Li Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
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"elements": [
"Na",
"Li",
"Sn"
],
"chemical_system": "Li-Na-Sn",
"density": 3.112432215004428,
"density_atomic": 0.04818946332319947,
"volume": 83.00569718265179,
"volume_molar": 12.496799807896611,
"formula_full": "Na1 Li2 Sn1",
"formula_reduced": "NaLi2Sn",
"formula_anonymous": "ABC2",
"energy": -10.32145449,
"energy_per_atom": -2.5803636225,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -10.32145449,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0066851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.717000Z",
"spacegroup": 225
},
{
"id": "mp-1174949",
"created_at": "2022-09-04T14:39:05.567106Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.190242 0.000000 0.000000\n-0.001153 5.736970 0.000000\n-2.357049 -1.433886 7.195697\nLi Mn Co O\n7 2 3 12\ndirect\n0.494267 0.248692 0.001288 Li\n0.154749 0.413030 0.654339 Li\n0.841983 0.586415 0.343810 Li\n0.500449 0.753413 0.006427 Li\n0.171901 0.913617 0.653640 Li\n0.841582 0.085472 0.343985 Li\n0.332439 0.834138 0.334126 Li\n0.998164 0.000827 0.003367 Mn\n0.002668 0.501256 0.004252 Mn\n0.659936 0.161380 0.655461 Co\n0.330898 0.333511 0.334483 Co\n0.657497 0.665529 0.655092 Co\n0.903656 0.286733 0.143505 O\n0.622485 0.459747 0.828888 O\n0.277432 0.608070 0.499248 O\n0.913216 0.786019 0.148684 O\n0.612762 0.957731 0.836478 O\n0.279628 0.141000 0.501082 O\n0.070409 0.212876 0.849327 O\n0.751716 0.375203 0.500494 O\n0.369362 0.528019 0.162776 O\n0.082799 0.714488 0.856647 O\n0.762570 0.879007 0.519035 O\n0.367432 0.053826 0.163565 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.086270773710319,
"density_atomic": 0.11201293774906376,
"volume": 214.26096379835909,
"volume_molar": 5.376290347362429,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.82877828,
"energy_per_atom": -6.576199095,
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"updated_at": "2021-11-28T01:34:35.159000Z",
"spacegroup": 1
},
{
"id": "mp-1216969",
"created_at": "2022-09-04T14:39:05.564625Z",
"structure_string": "V20 Ga2 Ge3 S40\n1.0\n4.852229 10.861519 0.000000\n-4.852229 10.861519 0.000000\n0.000000 10.859782 10.859761\nV Ga Ge S\n20 2 3 40\ndirect\n0.112163 0.920685 0.241943 V\n0.512253 0.320559 0.042231 V\n0.912394 0.720791 0.841571 V\n0.311087 0.121816 0.641447 V\n0.711816 0.521693 0.441558 V\n0.362556 0.753512 0.325938 V\n0.762155 0.153679 0.125426 V\n0.162481 0.554503 0.924640 V\n0.563301 0.953650 0.724789 V\n0.963764 0.353104 0.525355 V\n0.445497 0.837519 0.075360 V\n0.846321 0.237845 0.874574 V\n0.246488 0.637444 0.674062 V\n0.646896 0.036236 0.474645 V\n0.046350 0.436699 0.275211 V\n0.279209 0.087606 0.158429 V\n0.679441 0.487747 0.957769 V\n0.079315 0.887837 0.758057 V\n0.478307 0.288184 0.558442 V\n0.878184 0.688913 0.358553 V\n0.000197 0.599834 0.599964 Ga\n0.400166 0.999803 0.400036 Ga\n0.799982 0.399963 0.200013 Ge\n0.199679 0.800321 0.000000 Ge\n0.600037 0.200018 0.799987 Ge\n0.532481 0.874567 0.148382 S\n0.932396 0.274417 0.948664 S\n0.332660 0.674731 0.747805 S\n0.732726 0.074404 0.548071 S\n0.132697 0.474570 0.348228 S\n0.222747 0.080869 0.044787 S\n0.622420 0.480537 0.844829 S\n0.023011 0.880791 0.644436 S\n0.422724 0.280795 0.444555 S\n0.822764 0.681020 0.244634 S\n0.119209 0.976989 0.355564 S\n0.519463 0.377580 0.155171 S\n0.919131 0.777253 0.955213 S\n0.318980 0.177236 0.755366 S\n0.719205 0.577276 0.555445 S\n0.325269 0.667340 0.252195 S\n0.725583 0.067604 0.051336 S\n0.125433 0.467519 0.851618 S\n0.525430 0.867303 0.651772 S\n0.925596 0.267274 0.451929 S\n0.844790 0.172540 0.745786 S\n0.247170 0.572196 0.545210 S\n0.646996 0.972843 0.344854 S\n0.045224 0.372869 0.145351 S\n0.445085 0.772736 0.945627 S\n0.118241 0.990390 0.836861 S\n0.518594 0.390230 0.636759 S\n0.917868 0.792162 0.435280 S\n0.317450 0.192532 0.235004 S\n0.718017 0.590901 0.036645 S\n0.207838 0.082132 0.564720 S\n0.609770 0.481406 0.363241 S\n0.009610 0.881759 0.163139 S\n0.409099 0.281983 0.963355 S\n0.807468 0.682550 0.764996 S\n0.027157 0.353004 0.655146 S\n0.427804 0.752830 0.454790 S\n0.827460 0.155210 0.254214 S\n0.227264 0.554915 0.054373 S\n0.627131 0.954776 0.854649 S\n",
"nsites": 65,
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"elements": [
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"S"
],
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"density": 3.857020931229651,
"density_atomic": 0.0567846872441617,
"volume": 1144.6747909434503,
"volume_molar": 10.605219562284663,
"formula_full": "V20 Ga2 Ge3 S40",
"formula_reduced": "V20Ga2Ge3S40",
"formula_anonymous": "A2B3C20D40",
"energy": -443.65796805,
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"updated_at": "2021-11-28T01:34:32.152000Z",
"spacegroup": 5
},
{
"id": "mp-1573669",
"created_at": "2022-09-04T14:39:05.558726Z",
"structure_string": "Ca10 Sc4 Co4 O24\n1.0\n-0.337426 6.419424 -0.220565\n-6.489769 0.106233 6.761508\n6.380429 0.000842 6.100091\nCa Sc Co O\n10 4 4 24\ndirect\n0.614464 0.317904 0.566093 Ca\n0.618599 0.815741 0.067363 Ca\n0.739379 0.135355 0.245695 Ca\n0.742899 0.632473 0.745024 Ca\n0.120492 0.186162 0.571802 Ca\n0.121126 0.684241 0.075446 Ca\n0.892657 0.808950 0.434411 Ca\n0.887887 0.314510 0.934377 Ca\n0.253497 0.863947 0.742951 Ca\n0.254253 0.368163 0.244044 Ca\n0.247443 0.001308 0.251197 Sc\n0.251504 0.499150 0.749481 Sc\n0.745793 0.002135 0.751804 Sc\n0.742835 0.503512 0.253814 Sc\n0.502444 0.500920 0.996593 Co\n0.002621 0.496545 0.501066 Co\n0.502154 0.995962 0.497856 Co\n0.006247 0.000309 0.997857 Co\n0.072982 0.658879 0.628685 O\n0.068644 0.161882 0.130699 O\n0.207560 0.949032 0.480913 O\n0.211720 0.449287 0.979188 O\n0.911357 0.335067 0.380936 O\n0.912350 0.832029 0.879521 O\n0.787316 0.068317 0.520157 O\n0.785404 0.566530 0.021236 O\n0.722865 0.557833 0.484413 O\n0.724348 0.057007 0.984548 O\n0.458321 0.100839 0.674067 O\n0.458090 0.602744 0.174937 O\n0.960140 0.891450 0.198008 O\n0.960518 0.398130 0.690604 O\n0.409240 0.172985 0.366069 O\n0.412009 0.666190 0.874035 O\n0.030933 0.094924 0.801793 O\n0.030105 0.589826 0.309739 O\n0.602853 0.837875 0.631929 O\n0.600734 0.344890 0.124333 O\n0.551755 0.913916 0.309080 O\n0.555369 0.413741 0.807951 O\n0.278111 0.419583 0.526340 O\n0.277723 0.921390 0.025572 O\n",
"nsites": 42,
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"elements": [
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],
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"volume": 531.0097237381106,
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"formula_full": "Ca10 Sc4 Co4 O24",
"formula_reduced": "Ca5Sc2(CoO6)2",
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"updated_at": "2021-11-28T01:34:41.371000Z",
"spacegroup": 1
},
{
"id": "mp-4321",
"created_at": "2022-09-04T14:39:05.547540Z",
"structure_string": "Mg4 Si4 O12\n1.0\n4.476381 4.759637 0.000000\n-4.476381 4.759637 0.000000\n0.000000 1.135909 4.930810\nMg Si O\n4 4 12\ndirect\n0.096968 0.903032 0.750000 Mg\n0.903032 0.096968 0.250000 Mg\n0.729564 0.270436 0.750000 Mg\n0.270436 0.729564 0.250000 Mg\n0.207256 0.387694 0.782787 Si\n0.612306 0.792744 0.717213 Si\n0.792744 0.612306 0.217213 Si\n0.387694 0.207256 0.282787 Si\n0.408273 0.294895 0.573736 O\n0.705105 0.591727 0.926264 O\n0.591727 0.705105 0.426264 O\n0.294895 0.408273 0.073736 O\n0.612989 0.145691 0.131929 O\n0.854309 0.387011 0.368071 O\n0.387011 0.854309 0.868071 O\n0.145691 0.612989 0.631929 O\n0.029173 0.213020 0.858335 O\n0.786980 0.970827 0.641665 O\n0.970827 0.786980 0.141665 O\n0.213020 0.029173 0.358335 O\n",
"nsites": 20,
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],
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"density": 3.173545868268387,
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"volume": 210.111169165039,
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"formula_full": "Mg4 Si4 O12",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
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"spacegroup": 15
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{
"id": "mp-29591",
"created_at": "2022-09-04T14:39:05.546571Z",
"structure_string": "Sb6 Cl2 O8\n1.0\n5.526474 0.000000 0.000000\n0.000000 5.734142 0.000000\n0.000000 0.858080 9.638038\nSb Cl O\n6 2 8\ndirect\n0.695463 0.301659 0.792888 Sb\n0.826822 0.750000 0.500000 Sb\n0.173178 0.250000 0.500000 Sb\n0.695463 0.198341 0.207112 Sb\n0.304537 0.698341 0.207112 Sb\n0.304537 0.801659 0.792888 Sb\n0.710091 0.750000 0.000000 Cl\n0.289909 0.250000 0.000000 Cl\n0.084375 0.898767 0.619973 O\n0.084375 0.601233 0.380027 O\n0.915625 0.101233 0.380027 O\n0.915625 0.398767 0.619973 O\n0.474367 0.547778 0.701935 O\n0.525633 0.452222 0.298065 O\n0.474367 0.952222 0.298065 O\n0.525633 0.047778 0.701935 O\n",
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"elements": [
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"Cl",
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],
"chemical_system": "Cl-O-Sb",
"density": 5.053300833595891,
"density_atomic": 0.052385943913409325,
"volume": 305.4254405809122,
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"formula_full": "Sb6 Cl2 O8",
"formula_reduced": "Sb3ClO4",
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"updated_at": "2021-11-28T01:34:30.630000Z",
"spacegroup": 13
},
{
"id": "mp-1097392",
"created_at": "2022-09-04T14:39:05.542122Z",
"structure_string": "Hf2 Mn1 Tc1\n1.0\n-4.649635 5.654562 8.002524\n4.649635 -5.654562 8.002524\n4.649635 5.654562 -8.002524\nHf Mn Tc\n2 1 1\ndirect\n0.000000 0.260259 0.260259 Hf\n0.000000 0.739741 0.739741 Hf\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Tc\n",
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],
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"formula_full": "Hf2 Mn1 Tc1",
"formula_reduced": "Hf2MnTc",
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{
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"created_at": "2022-09-04T14:39:05.541056Z",
"structure_string": "Al2 Bi6 F30\n1.0\n11.023349 0.000000 0.000000\n0.000000 5.746459 0.000000\n0.000000 2.769973 10.658778\nAl Bi F\n2 6 30\ndirect\n0.250000 0.742912 0.746553 Al\n0.750000 0.257088 0.253447 Al\n0.500000 0.000000 0.000000 Bi\n0.446324 0.619058 0.336099 Bi\n0.553676 0.380942 0.663901 Bi\n0.000000 0.000000 0.000000 Bi\n0.053676 0.619058 0.336099 Bi\n0.946324 0.380942 0.663901 Bi\n0.250000 0.718750 0.902564 F\n0.250000 0.525809 0.318374 F\n0.250000 0.008239 0.642121 F\n0.750000 0.281250 0.097436 F\n0.750000 0.991761 0.357879 F\n0.750000 0.474191 0.681626 F\n0.615557 0.258668 0.892335 F\n0.579820 0.922244 0.178791 F\n0.591825 0.631376 0.478727 F\n0.384443 0.741332 0.107665 F\n0.408175 0.368624 0.521273 F\n0.420180 0.077756 0.821209 F\n0.901244 0.741832 0.951959 F\n0.881145 0.405909 0.281013 F\n0.889659 0.067318 0.624480 F\n0.098756 0.258168 0.048041 F\n0.110341 0.932682 0.375520 F\n0.118855 0.594091 0.718987 F\n0.401244 0.258168 0.048041 F\n0.389659 0.932682 0.375520 F\n0.381145 0.594091 0.718987 F\n0.598756 0.741832 0.951959 F\n0.618855 0.405909 0.281013 F\n0.610341 0.067318 0.624480 F\n0.884443 0.258668 0.892335 F\n0.920180 0.922244 0.178791 F\n0.908175 0.631376 0.478727 F\n0.115557 0.741332 0.107665 F\n0.091825 0.368624 0.521273 F\n0.079820 0.077756 0.821209 F\n",
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"density": 4.61824091117873,
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"formula_full": "Al2 Bi6 F30",
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"updated_at": "2021-11-28T01:34:30.571000Z",
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}
]
}