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{
"id": "mp-726258",
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"structure_string": "P16 Pt4 Br4 O40\n1.0\n17.484314 0.000000 0.000000\n0.000000 15.293535 0.000000\n0.000000 1.246744 17.284669\nP Pt Br O\n16 4 4 40\ndirect\n0.493540 0.877761 0.309798 P\n0.006460 0.377761 0.809798 P\n0.506460 0.122239 0.690202 P\n0.993540 0.622239 0.190202 P\n0.692710 0.057987 0.418683 P\n0.807290 0.557987 0.918683 P\n0.307290 0.942013 0.581317 P\n0.192710 0.442013 0.081317 P\n0.612095 0.974694 0.654095 P\n0.887905 0.474694 0.154095 P\n0.387905 0.025306 0.345905 P\n0.112095 0.525306 0.845905 P\n0.438619 0.824217 0.558235 P\n0.061381 0.324217 0.058235 P\n0.561381 0.175783 0.441765 P\n0.938619 0.675783 0.941765 P\n0.533349 0.934471 0.536505 Pt\n0.966651 0.434471 0.036505 Pt\n0.466651 0.065529 0.463495 Pt\n0.033349 0.565529 0.963495 Pt\n0.626479 0.864535 0.465569 Br\n0.873521 0.364535 0.965569 Br\n0.373521 0.135465 0.534431 Br\n0.126479 0.635465 0.034431 Br\n0.569837 0.876982 0.275406 O\n0.930163 0.376982 0.775406 O\n0.430163 0.123018 0.724594 O\n0.069837 0.623018 0.224594 O\n0.439870 0.811099 0.341674 O\n0.060130 0.311099 0.841674 O\n0.560130 0.188901 0.658326 O\n0.939870 0.688901 0.158326 O\n0.760840 0.032192 0.463363 O\n0.739160 0.532192 0.963363 O\n0.239160 0.967808 0.536637 O\n0.260840 0.467808 0.036637 O\n0.661543 0.039605 0.342877 O\n0.838457 0.539605 0.842877 O\n0.338457 0.960395 0.657123 O\n0.161543 0.460395 0.157123 O\n0.641159 0.125083 0.465787 O\n0.858841 0.625083 0.965787 O\n0.358841 0.874917 0.534213 O\n0.141159 0.374917 0.034213 O\n0.669624 0.034810 0.618375 O\n0.830376 0.534810 0.118375 O\n0.330376 0.965190 0.381625 O\n0.169624 0.465190 0.881625 O\n0.616965 0.884001 0.688823 O\n0.883035 0.384001 0.188823 O\n0.383035 0.115999 0.311177 O\n0.116965 0.615999 0.811177 O\n0.535505 0.021985 0.687394 O\n0.964495 0.521985 0.187394 O\n0.464495 0.978015 0.312606 O\n0.035505 0.478015 0.812606 O\n0.451614 0.750949 0.509360 O\n0.048386 0.250949 0.009360 O\n0.548386 0.249051 0.490640 O\n0.951614 0.749051 0.990640 O\n0.463706 0.838950 0.639592 O\n0.036294 0.338950 0.139592 O\n0.536294 0.161050 0.360408 O\n0.963706 0.661050 0.860408 O\n",
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"formula_full": "P16 Pt4 Br4 O40",
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"spacegroup": 14
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{
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"elements": [
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"density": 0.8032854394868871,
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"formula_full": "Li1 Ge2 Pt1",
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{
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"structure_string": "K1\n1.0\n4.323110 0.000000 0.000000\n0.000000 4.323110 0.000000\n0.000000 0.000000 4.323110\nK\n1\ndirect\n0.000000 0.000000 0.000000 K\n",
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"elements": [
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{
"id": "mp-1093844",
"created_at": "2022-09-04T14:45:14.483465Z",
"structure_string": "Cr1 Ga1 Rh2\n1.0\n-4.596821 5.110919 7.197448\n4.596821 -5.110919 7.197448\n4.596821 5.110919 -7.197448\nCr Ga Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Ga\n0.000000 0.224905 0.224905 Rh\n0.000000 0.775095 0.775095 Rh\n",
"nsites": 4,
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"formula_full": "Cr1 Ga1 Rh2",
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"updated_at": "2021-11-28T01:36:55.108000Z",
"spacegroup": 71
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{
"id": "mp-1096349",
"created_at": "2022-09-04T14:40:09.976236Z",
"structure_string": "Mn1 Tl1 Pd2\n1.0\n-5.037488 5.849422 8.270153\n5.037488 -5.849422 8.270153\n5.037488 5.849422 -8.270153\nMn Tl Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Tl\n0.000000 0.237690 0.237690 Pd\n0.000000 0.762310 0.762310 Pd\n",
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"formula_full": "Mn1 Tl1 Pd2",
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{
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"created_at": "2022-09-04T14:40:42.097665Z",
"structure_string": "Hf1 Ti1 Co2\n1.0\n-4.443593 5.321955 7.504344\n4.443593 -5.321955 7.504344\n4.443593 5.321955 -7.504344\nHf Ti Co\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ti\n0.000000 0.247744 0.247744 Co\n0.000000 0.752256 0.752256 Co\n",
"nsites": 4,
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"volume": 709.8689776375295,
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"formula_full": "Hf1 Ti1 Co2",
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{
"id": "mp-1097395",
"created_at": "2022-09-04T14:46:34.304902Z",
"structure_string": "Tl2 In1 Pb1\n1.0\n-5.766527 7.514047 8.680641\n5.766527 -7.514047 8.680641\n5.766527 7.514047 -8.680641\nTl In Pb\n2 1 1\ndirect\n0.000000 0.252926 0.252926 Tl\n0.000000 0.747074 0.747074 Tl\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Pb\n",
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{
"id": "mp-1093752",
"created_at": "2022-09-04T14:48:16.854692Z",
"structure_string": "Ti1 Ge1 Rh2\n1.0\n-4.447649 5.190817 7.274345\n4.447649 -5.190817 7.274345\n4.447649 5.190817 -7.274345\nTi Ge Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ge\n0.000000 0.232044 0.232044 Rh\n0.000000 0.767956 0.767956 Rh\n",
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{
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"structure_string": "Ti2 Mo1 W1\n1.0\n-4.468235 5.580561 7.746180\n4.468235 -5.580561 7.746180\n4.468235 5.580561 -7.746180\nTi Mo W\n2 1 1\ndirect\n0.000000 0.247939 0.247939 Ti\n0.000000 0.752061 0.752061 Ti\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.500000 W\n",
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{
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"structure_string": "Pr2 Mn1 P2 O1\n1.0\n7.726121 0.000000 0.000000\n0.000000 7.726121 0.000000\n0.000000 0.000000 14.293597\nPr Mn P O\n2 1 2 1\ndirect\n0.500000 0.500000 0.655360 Pr\n0.500000 0.500000 0.344640 Pr\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.164685 P\n0.500000 0.500000 0.835315 P\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-1200773",
"created_at": "2022-09-04T14:46:55.091360Z",
"structure_string": "Li16 B16 H72 N8\n1.0\n7.548171 0.000000 0.000000\n0.000000 9.186478 0.000000\n0.000000 0.000000 13.899896\nLi B H N\n16 16 72 8\ndirect\n0.129685 0.204577 0.719239 Li\n0.870315 0.704577 0.780761 Li\n0.370315 0.795423 0.219239 Li\n0.629685 0.295423 0.280761 Li\n0.870315 0.795423 0.280761 Li\n0.129685 0.295423 0.219239 Li\n0.629685 0.204577 0.780761 Li\n0.370315 0.704577 0.719239 Li\n0.098046 0.857456 0.550043 Li\n0.901954 0.357456 0.949957 Li\n0.401954 0.142544 0.050043 Li\n0.598046 0.642544 0.449957 Li\n0.901954 0.142544 0.449957 Li\n0.098046 0.642544 0.050043 Li\n0.598046 0.857456 0.949957 Li\n0.401954 0.357456 0.550043 Li\n0.114609 0.872444 0.726858 B\n0.885391 0.372444 0.773142 B\n0.385391 0.127556 0.226858 B\n0.614609 0.627556 0.273142 B\n0.885391 0.127556 0.273142 B\n0.114609 0.627556 0.226858 B\n0.614609 0.872444 0.773142 B\n0.385391 0.372444 0.726858 B\n0.316444 0.665379 0.524257 B\n0.683556 0.165379 0.975743 B\n0.183556 0.334621 0.024257 B\n0.816444 0.834621 0.475743 B\n0.683556 0.334621 0.475743 B\n0.316444 0.834621 0.024257 B\n0.816444 0.665379 0.975743 B\n0.183556 0.165379 0.524257 B\n0.221320 0.009505 0.833652 H\n0.778680 0.509505 0.666348 H\n0.278680 0.990495 0.333652 H\n0.721320 0.490495 0.166348 H\n0.778680 0.990495 0.166348 H\n0.221320 0.490495 0.333652 H\n0.721320 0.009505 0.666348 H\n0.278680 0.509505 0.833652 H\n0.007497 0.015375 0.832704 H\n0.992503 0.515375 0.667296 H\n0.492503 0.984625 0.332704 H\n0.507497 0.484625 0.167296 H\n0.992503 0.984625 0.167296 H\n0.007497 0.484625 0.332704 H\n0.507497 0.015375 0.667296 H\n0.492503 0.515375 0.832704 H\n0.126127 0.756631 0.773689 H\n0.873873 0.256631 0.726311 H\n0.373873 0.243369 0.273689 H\n0.626127 0.743369 0.226311 H\n0.873873 0.243369 0.226311 H\n0.126127 0.743369 0.273689 H\n0.626127 0.756631 0.726311 H\n0.373873 0.256631 0.773689 H\n0.978731 0.863277 0.677538 H\n0.021269 0.363277 0.822462 H\n0.521269 0.136723 0.177538 H\n0.478731 0.636723 0.322462 H\n0.021269 0.136723 0.322462 H\n0.978731 0.636723 0.177538 H\n0.478731 0.863277 0.822462 H\n0.521269 0.363277 0.677538 H\n0.242303 0.874780 0.670503 H\n0.757697 0.374780 0.829497 H\n0.257697 0.125220 0.170503 H\n0.742303 0.625220 0.329497 H\n0.757697 0.125220 0.329497 H\n0.242303 0.625220 0.170503 H\n0.742303 0.874780 0.829497 H\n0.257697 0.374780 0.670503 H\n0.337934 0.556237 0.474072 H\n0.662066 0.056237 0.025928 H\n0.162066 0.443763 0.974072 H\n0.837934 0.943763 0.525928 H\n0.662066 0.443763 0.525928 H\n0.337934 0.943763 0.974072 H\n0.837934 0.556237 0.025928 H\n0.162066 0.056237 0.474072 H\n0.298976 0.769933 0.469915 H\n0.701024 0.269933 0.030085 H\n0.201024 0.230067 0.969915 H\n0.798976 0.730067 0.530085 H\n0.701024 0.230067 0.530085 H\n0.298976 0.730067 0.969915 H\n0.798976 0.769933 0.030085 H\n0.201024 0.269933 0.469915 H\n0.447520 0.687032 0.574965 H\n0.552480 0.187032 0.925035 H\n0.052480 0.312968 0.074965 H\n0.947520 0.812968 0.425035 H\n0.552480 0.312968 0.425035 H\n0.447520 0.812968 0.074965 H\n0.947520 0.687032 0.925035 H\n0.052480 0.187032 0.574965 H\n0.185294 0.646078 0.573955 H\n0.814706 0.146078 0.926045 H\n0.314706 0.353922 0.073955 H\n0.685294 0.853922 0.426045 H\n0.814706 0.353922 0.426045 H\n0.185294 0.853922 0.073955 H\n0.685294 0.646078 0.926045 H\n0.314706 0.146078 0.573955 H\n0.115595 0.011938 0.787939 N\n0.884405 0.511938 0.712061 N\n0.384405 0.988062 0.287939 N\n0.615595 0.488062 0.212061 N\n0.884405 0.988062 0.212061 N\n0.115595 0.488062 0.287939 N\n0.615595 0.011938 0.712061 N\n0.384405 0.511938 0.787939 N\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"N"
],
"chemical_system": "B-H-Li-N",
"density": 0.8074249115610553,
"density_atomic": 0.11620256168642822,
"volume": 963.8341734860476,
"volume_molar": 5.182450948242178,
"formula_full": "Li16 B16 H72 N8",
"formula_reduced": "Li2B2H9N",
"formula_anonymous": "AB2C2D9",
"energy": -492.69961558,
"energy_per_atom": -4.399103710535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -489.81161558,
"band_gap": 4.6523,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.856000Z",
"spacegroup": 61
},
{
"id": "mp-976944",
"created_at": "2022-09-04T14:43:07.333715Z",
"structure_string": "Li5 Mg1\n1.0\n1.538335 5.645846 0.000000\n-1.538335 5.645846 0.000000\n0.000000 1.898588 6.986277\nLi Mg\n5 1\ndirect\n0.999195 0.999195 0.999716 Li\n0.278405 0.278405 0.943387 Li\n0.666617 0.666617 0.667761 Li\n0.943949 0.943949 0.612309 Li\n0.333582 0.333582 0.333710 Li\n0.611587 0.611587 0.276450 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 0.8074561865715391,
"density_atomic": 0.04944194016011231,
"volume": 121.35446102174909,
"volume_molar": 12.18022743544844,
"formula_full": "Li5 Mg1",
"formula_reduced": "Li5Mg",
"formula_anonymous": "AB5",
"energy": -11.27878597,
"energy_per_atom": -1.8797976616666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.27878597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.982000Z",
"spacegroup": 8
}
]
}