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{
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{
"id": "mp-1216526",
"created_at": "2022-09-04T14:45:57.040772Z",
"structure_string": "Tl1 Sb1 S2\n1.0\n4.122701 0.000000 0.000000\n0.000000 4.122701 0.000000\n0.000000 0.000000 5.826779\nTl Sb S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
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{
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{
"id": "mp-1227244",
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"structure_string": "Fe74 W13\n1.0\n-4.436189 -4.436851 4.436851\n-4.436189 4.436851 -4.436851\n-4.436189 -13.309531 -13.309531\nFe W\n74 13\ndirect\n0.709254 0.523411 0.333200 Fe\n0.042006 0.856885 0.666667 Fe\n0.375789 0.189945 0.000133 Fe\n0.645416 0.269873 0.270028 Fe\n0.979448 0.603490 0.603278 Fe\n0.311958 0.936788 0.936982 Fe\n0.248778 0.873235 0.063305 Fe\n0.582273 0.207103 0.396351 Fe\n0.916058 0.540101 0.730056 Fe\n0.523411 0.709254 0.333200 Fe\n0.856885 0.042006 0.666667 Fe\n0.189945 0.375789 0.000133 Fe\n0.873235 0.248778 0.063305 Fe\n0.207103 0.582273 0.396351 Fe\n0.540101 0.916058 0.730056 Fe\n0.269873 0.645416 0.270028 Fe\n0.603490 0.979448 0.603278 Fe\n0.936788 0.311958 0.936982 Fe\n0.686544 0.686544 0.061799 Fe\n0.019631 0.019631 0.394925 Fe\n0.353011 0.353011 0.728683 Fe\n0.749573 0.939435 0.125172 Fe\n0.083175 0.273069 0.458456 Fe\n0.415706 0.605870 0.791879 Fe\n0.939435 0.749573 0.125172 Fe\n0.273069 0.083175 0.458456 Fe\n0.605870 0.415706 0.791879 Fe\n0.081677 0.081677 0.271534 Fe\n0.415026 0.415026 0.604650 Fe\n0.747890 0.747890 0.938409 Fe\n0.397941 0.208079 0.208161 Fe\n0.731082 0.540917 0.541454 Fe\n0.064859 0.874964 0.874878 Fe\n0.208079 0.397941 0.208161 Fe\n0.540917 0.731082 0.541454 Fe\n0.874964 0.064859 0.874878 Fe\n0.999984 0.999984 0.000094 Fe\n0.333411 0.333411 0.333239 Fe\n0.735367 0.011294 0.333284 Fe\n0.067130 0.343648 0.666667 Fe\n0.401984 0.677912 0.000049 Fe\n0.509244 0.107382 0.107194 Fe\n0.842971 0.440858 0.440801 Fe\n0.175561 0.774633 0.774042 Fe\n0.949771 0.547909 0.226140 Fe\n0.282938 0.882010 0.559291 Fe\n0.617105 0.214992 0.892532 Fe\n0.011294 0.735367 0.333284 Fe\n0.343648 0.067130 0.666667 Fe\n0.677912 0.401984 0.000049 Fe\n0.547909 0.949771 0.226140 Fe\n0.882010 0.282938 0.559291 Fe\n0.214992 0.617105 0.892532 Fe\n0.107382 0.509244 0.107194 Fe\n0.440858 0.842971 0.440801 Fe\n0.774633 0.175561 0.774042 Fe\n0.839261 0.839261 0.241318 Fe\n0.173080 0.173080 0.575677 Fe\n0.505960 0.505960 0.907470 Fe\n0.731975 0.410203 0.134002 Fe\n0.065680 0.742378 0.467346 Fe\n0.398797 0.077387 0.800472 Fe\n0.410203 0.731975 0.134002 Fe\n0.742378 0.065680 0.467346 Fe\n0.077387 0.398797 0.800472 Fe\n0.413913 0.413913 0.092015 Fe\n0.746763 0.746763 0.425863 Fe\n0.082090 0.082090 0.757657 Fe\n0.877537 0.199310 0.199332 Fe\n0.211193 0.532604 0.532861 Fe\n0.543057 0.866359 0.865987 Fe\n0.199310 0.877537 0.199332 Fe\n0.532604 0.211193 0.532861 Fe\n0.866359 0.543057 0.865987 Fe\n0.966227 0.333497 0.333134 W\n0.294902 0.666626 0.666667 W\n0.632695 0.999965 0.000199 W\n0.999965 0.632695 0.000199 W\n0.333497 0.966227 0.333134 W\n0.666626 0.294902 0.666667 W\n0.577956 0.577956 0.211155 W\n0.914596 0.914596 0.542510 W\n0.244201 0.244201 0.877963 W\n0.122445 0.122445 0.122178 W\n0.455497 0.455497 0.455370 W\n0.790438 0.790438 0.790824 W\n0.667049 0.667049 0.666667 W\n",
"nsites": 87,
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"elements": [
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"density": 10.335993502572416,
"density_atomic": 0.08302552380769325,
"volume": 1047.870534385457,
"volume_molar": 7.25336075439729,
"formula_full": "Fe74 W13",
"formula_reduced": "Fe74W13",
"formula_anonymous": "A13B74",
"energy": -790.0235483500002,
"energy_per_atom": -9.080730440804599,
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"updated_at": "2021-11-28T01:37:10.411000Z",
"spacegroup": 42
},
{
"id": "mp-1205789",
"created_at": "2022-09-04T14:45:57.063460Z",
"structure_string": "La3 Cu3 Pd3\n1.0\n3.709259 -6.424625 0.000000\n3.709259 6.424625 0.000000\n0.000000 0.000000 4.030383\nLa Cu Pd\n3 3 3\ndirect\n0.599972 0.000000 0.000000 La\n0.000000 0.599972 0.000000 La\n0.400028 0.400028 0.000000 La\n0.243919 0.000000 0.500000 Cu\n0.000000 0.243919 0.500000 Cu\n0.756081 0.756081 0.500000 Cu\n0.333333 0.666667 0.500000 Pd\n0.666667 0.333333 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 9,
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"elements": [
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"Cu",
"Pd"
],
"chemical_system": "Cu-La-Pd",
"density": 8.01008068571771,
"density_atomic": 0.04685233641522735,
"volume": 192.09287494731927,
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"formula_full": "La3 Cu3 Pd3",
"formula_reduced": "LaCuPd",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:37:09.337000Z",
"spacegroup": 189
},
{
"id": "mp-1217269",
"created_at": "2022-09-04T14:45:57.089491Z",
"structure_string": "Te1 Se2\n1.0\n2.217026 3.887945 0.000000\n-2.217026 3.887945 0.000000\n0.000000 0.136974 5.351082\nTe Se\n1 2\ndirect\n0.753284 0.246716 0.500000 Te\n0.237826 0.991110 0.838118 Se\n0.008890 0.762174 0.161882 Se\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Se-Te",
"density": 5.139526760089229,
"density_atomic": 0.03252061529812981,
"volume": 92.24917709882702,
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"formula_full": "Te1 Se2",
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"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:37:14.276000Z",
"spacegroup": 5
},
{
"id": "mp-1093628",
"created_at": "2022-09-04T14:45:57.105625Z",
"structure_string": "Be1 Fe1 Pt2\n1.0\n-4.417420 4.897500 6.925414\n4.417420 -4.897500 6.925414\n4.417420 4.897500 -6.925414\nBe Fe Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Fe\n0.000000 0.240703 0.240703 Pt\n0.000000 0.759297 0.759297 Pt\n",
"nsites": 4,
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"elements": [
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],
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"density": 1.2607694007896917,
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"volume": 599.3063366897292,
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"formula_full": "Be1 Fe1 Pt2",
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"energy": -15.50663481,
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"updated_at": "2021-11-28T01:37:07.551000Z",
"spacegroup": 71
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{
"id": "mp-582988",
"created_at": "2022-09-04T14:45:57.404148Z",
"structure_string": "Bi12 Pt1 Cl12\n1.0\n9.334588 0.000000 0.000000\n0.395965 9.406456 0.000000\n0.093668 0.091424 9.542147\nBi Pt Cl\n12 1 12\ndirect\n0.035416 0.285266 0.033993 Bi\n0.708512 0.041155 0.039837 Bi\n0.963791 0.712603 0.968192 Bi\n0.542659 0.497363 0.760860 Bi\n0.542646 0.729071 0.552168 Bi\n0.290178 0.959123 0.958279 Bi\n0.033322 0.954745 0.283618 Bi\n0.964662 0.038658 0.715591 Bi\n0.453705 0.261292 0.398268 Bi\n0.475409 0.546483 0.272814 Bi\n0.718124 0.437168 0.484032 Bi\n0.287810 0.497866 0.560737 Bi\n0.999369 0.999219 0.999717 Pt\n0.667694 0.071523 0.750278 Cl\n0.667880 0.750055 0.017864 Cl\n0.070873 0.248199 0.325771 Cl\n0.263291 0.990745 0.667769 Cl\n0.737337 0.001903 0.332184 Cl\n0.330908 0.918683 0.249352 Cl\n0.003450 0.662298 0.253458 Cl\n0.738559 0.337297 0.073785 Cl\n0.330784 0.247982 0.989546 Cl\n0.927271 0.750769 0.673733 Cl\n0.996370 0.337733 0.743688 Cl\n0.260378 0.660699 0.931967 Cl\n",
"nsites": 25,
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"elements": [
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"Cl"
],
"chemical_system": "Bi-Cl-Pt",
"density": 6.199948707579308,
"density_atomic": 0.029838207054170333,
"volume": 837.8519511783426,
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"formula_full": "Bi12 Pt1 Cl12",
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"formula_anonymous": "AB12C12",
"energy": -97.97156698,
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{
"id": "mp-1350915",
"created_at": "2022-09-04T14:45:57.405532Z",
"structure_string": "K8 Pt4 I16 O8\n1.0\n7.470260 0.000000 0.000000\n-0.017450 11.810228 0.000000\n-0.030504 -0.027020 14.137876\nK Pt I O\n8 4 16 8\ndirect\n0.731503 0.355373 0.314057 K\n0.769050 0.851289 0.684955 K\n0.230464 0.645856 0.186040 K\n0.271801 0.143709 0.814814 K\n0.268497 0.644627 0.685943 K\n0.230950 0.148711 0.315045 K\n0.769536 0.354144 0.813960 K\n0.728199 0.856291 0.185186 K\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.766256 0.559058 0.630439 I\n0.728570 0.063339 0.368985 I\n0.273074 0.435977 0.869331 I\n0.228336 0.937634 0.130683 I\n0.233744 0.440942 0.369561 I\n0.271430 0.936661 0.631015 I\n0.726926 0.564023 0.130669 I\n0.771664 0.062366 0.869317 I\n0.150742 0.331347 0.592232 I\n0.346272 0.833278 0.407016 I\n0.652475 0.668076 0.908581 I\n0.850176 0.168578 0.090347 I\n0.849258 0.668653 0.407768 I\n0.653728 0.166722 0.592984 I\n0.347525 0.331924 0.091419 I\n0.149824 0.831422 0.909653 I\n0.551382 0.200897 0.713561 O\n0.952656 0.703692 0.288837 O\n0.049520 0.795416 0.787007 O\n0.449428 0.299793 0.213486 O\n0.448618 0.799103 0.286439 O\n0.047344 0.296308 0.711163 O\n0.950480 0.204584 0.212993 O\n0.550572 0.700207 0.786514 O\n",
"nsites": 36,
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"elements": [
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"I",
"O"
],
"chemical_system": "I-K-O-Pt",
"density": 4.3287907359301245,
"density_atomic": 0.028861861153265948,
"volume": 1247.3208088982271,
"volume_molar": 20.865393011283842,
"formula_full": "K8 Pt4 I16 O8",
"formula_reduced": "K2Pt(I2O)2",
"formula_anonymous": "AB2C2D4",
"energy": -132.77120245,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:09.818000Z",
"spacegroup": 61
},
{
"id": "mp-1097223",
"created_at": "2022-09-04T14:45:57.406408Z",
"structure_string": "Y1 Zn1 Au2\n1.0\n-5.474064 6.046891 8.501468\n5.474064 -6.046891 8.501468\n5.474064 6.046891 -8.501468\nY Zn Au\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Zn\n0.000000 0.249739 0.249739 Au\n0.000000 0.750261 0.750261 Au\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.8087796539577639,
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"volume": 1125.630692864079,
"volume_molar": 169.4676619050953,
"formula_full": "Y1 Zn1 Au2",
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"energy": -10.07306525,
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"spacegroup": 71
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{
"id": "mp-1175531",
"created_at": "2022-09-04T14:45:57.468365Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.829993 -0.101562 1.860624\n2.094829 9.803166 -2.263660\n-0.195567 -0.113877 5.884403\nLi Mn Co O\n9 2 5 16\ndirect\n0.500452 0.126138 0.935259 Li\n0.499548 0.373862 0.314741 Li\n0.494314 0.631100 0.700087 Li\n0.499798 0.869460 0.064521 Li\n0.501655 0.123624 0.441098 Li\n0.498345 0.376376 0.808902 Li\n0.500202 0.630540 0.185479 Li\n0.505686 0.868900 0.549913 Li\n-0.000000 0.750000 0.125000 Li\n0.000063 0.995370 -0.000008 Mn\n0.999937 0.504630 0.250008 Mn\n0.997754 0.249640 0.373007 Co\n0.005777 0.502722 0.753277 Co\n0.994223 0.997278 0.496723 Co\n0.002246 0.250360 0.876993 Co\n-0.000000 0.750000 0.625000 Co\n0.227488 0.071066 0.738775 O\n0.229785 0.317174 0.117916 O\n0.215027 0.560388 0.463484 O\n0.238755 0.825044 0.852296 O\n0.209960 0.062552 0.218175 O\n0.222539 0.318644 0.616484 O\n0.240976 0.556848 0.982730 O\n0.217450 0.822226 0.376346 O\n0.770215 0.182826 0.132084 O\n0.772512 0.428934 0.511225 O\n0.782550 0.677774 0.873654 O\n0.759024 0.943152 0.267270 O\n0.777461 0.181356 0.633516 O\n0.790040 0.437448 0.031825 O\n0.761245 0.674956 0.397704 O\n0.784973 0.939612 0.786516 O\n",
"nsites": 32,
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"elements": [
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"density": 4.261774618959189,
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"volume": 281.7071021307871,
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}