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{
"id": "mp-1093736",
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{
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{
"id": "mp-1102382",
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"structure_string": "Cu4 As4 Se4\n1.0\n3.945051 0.000000 0.000000\n0.000000 5.718745 0.000000\n0.000000 0.000000 11.918904\nCu As Se\n4 4 4\ndirect\n0.250000 0.085618 0.831988 Cu\n0.750000 0.914382 0.168012 Cu\n0.750000 0.585618 0.668012 Cu\n0.250000 0.414382 0.331988 Cu\n0.250000 0.359375 0.984251 As\n0.750000 0.640625 0.015749 As\n0.750000 0.859375 0.515749 As\n0.250000 0.140625 0.484251 As\n0.250000 0.337445 0.667549 Se\n0.750000 0.662555 0.332451 Se\n0.750000 0.837445 0.832451 Se\n0.250000 0.162555 0.167549 Se\n",
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"formula_full": "Cu4 As4 Se4",
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"spacegroup": 62
},
{
"id": "mp-540598",
"created_at": "2022-09-04T14:39:41.964565Z",
"structure_string": "Ti8 Tl4 O18\n1.0\n1.899764 9.712425 0.000000\n-1.899764 9.712425 0.000000\n0.000000 3.523325 11.695580\nTi Tl O\n8 4 18\ndirect\n0.754129 0.754129 0.167292 Ti\n0.245871 0.245871 0.832708 Ti\n0.164771 0.164771 0.376330 Ti\n0.835229 0.835229 0.623670 Ti\n0.128170 0.128170 0.137053 Ti\n0.871830 0.871830 0.862947 Ti\n0.795828 0.795828 0.397385 Ti\n0.204172 0.204172 0.602615 Ti\n0.416841 0.416841 0.088644 Tl\n0.583159 0.583159 0.911356 Tl\n0.487441 0.487441 0.326074 Tl\n0.512559 0.512559 0.673926 Tl\n0.232474 0.232474 0.200957 O\n0.767526 0.767526 0.799043 O\n0.693976 0.693976 0.358659 O\n0.306024 0.306024 0.641341 O\n0.655395 0.655395 0.143521 O\n0.344605 0.344605 0.856479 O\n0.268806 0.268806 0.422155 O\n0.731194 0.731194 0.577845 O\n0.089769 0.089769 0.318235 O\n0.910231 0.910231 0.681765 O\n0.041881 0.041881 0.123046 O\n0.958119 0.958119 0.876954 O\n0.872309 0.872309 0.462602 O\n0.127691 0.127691 0.537398 O\n0.833915 0.833915 0.243300 O\n0.166085 0.166085 0.756700 O\n0.815303 0.815303 0.027884 O\n0.184697 0.184697 0.972116 O\n",
"nsites": 30,
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"formula_full": "Ti8 Tl4 O18",
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"spacegroup": 12
},
{
"id": "mp-1305634",
"created_at": "2022-09-04T14:39:49.472242Z",
"structure_string": "Co6 Te2 O16\n1.0\n-5.234588 1.569878 -2.550050\n1.691497 -2.583894 -5.022538\n-3.593057 -7.492368 2.605837\nCo Te O\n6 2 16\ndirect\n0.503204 0.999789 0.515689 Co\n0.745241 0.753613 0.249390 Co\n0.249131 0.251069 0.751330 Co\n0.999955 0.502456 0.000960 Co\n0.748333 0.252409 0.250896 Co\n0.252394 0.747205 0.748571 Co\n0.003217 0.001690 0.002146 Te\n0.493542 0.498717 0.495622 Te\n0.049672 0.493948 0.788053 O\n0.561151 0.986572 0.259982 O\n0.943563 0.516110 0.218640 O\n0.451449 0.001434 0.729573 O\n0.275605 0.740179 0.513721 O\n0.788559 0.256246 0.012654 O\n0.284100 0.248854 0.499068 O\n0.788637 0.748115 0.000621 O\n0.033874 0.012721 0.777413 O\n0.525050 0.512454 0.267982 O\n0.973943 0.989827 0.227486 O\n0.469089 0.485163 0.723936 O\n0.716114 0.740912 0.491498 O\n0.211587 0.258588 0.004273 O\n0.719335 0.257015 0.477535 O\n0.213254 0.744911 0.992962 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-O-Te",
"density": 4.637847540660378,
"density_atomic": 0.07751186191460255,
"volume": 309.63002832316965,
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"formula_full": "Co6 Te2 O16",
"formula_reduced": "Co3TeO8",
"formula_anonymous": "AB3C8",
"energy": -156.06504447,
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"spacegroup": 1
},
{
"id": "mp-1025087",
"created_at": "2022-09-04T14:39:42.146946Z",
"structure_string": "Nd2 Ni2 Sb2\n1.0\n2.189106 -3.791644 0.000000\n2.189106 3.791644 0.000000\n0.000000 0.000000 8.211873\nNd Ni Sb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.333333 0.666667 0.250000 Ni\n0.666667 0.333333 0.750000 Ni\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n",
"nsites": 6,
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],
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"density": 7.91022184360104,
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"volume": 136.32219351255586,
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"formula_full": "Nd2 Ni2 Sb2",
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"spacegroup": 194
},
{
"id": "mp-4809",
"created_at": "2022-09-04T14:39:49.479059Z",
"structure_string": "Ga2 Hg1 S4\n1.0\n-2.824081 2.824081 5.202360\n2.824081 -2.824081 5.202360\n2.824081 2.824081 -5.202360\nGa Hg S\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Hg\n0.136927 0.594159 0.004178 S\n0.867251 0.863073 0.457232 S\n0.405841 0.410019 0.542768 S\n0.589981 0.132749 0.995822 S\n",
"nsites": 7,
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],
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"density": 4.685488266695283,
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"spacegroup": 82
},
{
"id": "mp-1222181",
"created_at": "2022-09-04T14:39:57.913917Z",
"structure_string": "Mn12 Pt4 N1\n1.0\n5.263741 0.000000 0.000000\n0.000000 4.197850 0.000000\n0.000000 0.025989 9.306689\nMn Pt N\n12 4 1\ndirect\n0.000000 0.764691 0.170571 Mn\n0.500000 0.752489 0.645394 Mn\n0.727226 0.752068 0.427579 Mn\n0.257778 0.759728 0.913967 Mn\n0.272774 0.752068 0.427579 Mn\n0.742222 0.759728 0.913967 Mn\n0.500000 0.247511 0.354606 Mn\n0.000000 0.235309 0.829429 Mn\n0.742222 0.240272 0.086033 Mn\n0.272774 0.247932 0.572421 Mn\n0.257778 0.240272 0.086033 Mn\n0.727226 0.247932 0.572421 Mn\n0.500000 0.746240 0.177437 Pt\n0.000000 0.747610 0.658456 Pt\n0.000000 0.252390 0.341544 Pt\n0.500000 0.253760 0.822562 Pt\n0.000000 0.500000 0.000000 N\n",
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{
"id": "mp-29440",
"created_at": "2022-09-04T14:39:49.495436Z",
"structure_string": "Cu8 Mo24 I56\n1.0\n11.428423 0.000000 0.000000\n0.000000 16.604803 0.000000\n0.000000 0.000000 17.281851\nCu Mo I\n8 24 56\ndirect\n0.360702 0.718050 0.208580 Cu\n0.860702 0.281950 0.291420 Cu\n0.139298 0.218050 0.791420 Cu\n0.639298 0.781950 0.708580 Cu\n0.639298 0.281950 0.791420 Cu\n0.139298 0.718050 0.708580 Cu\n0.860702 0.781950 0.208580 Cu\n0.360702 0.218050 0.291420 Cu\n0.637370 0.961533 0.050546 Mo\n0.137370 0.038467 0.449454 Mo\n0.862630 0.461533 0.949454 Mo\n0.362630 0.538467 0.550546 Mo\n0.362630 0.038467 0.949454 Mo\n0.862630 0.961533 0.550546 Mo\n0.137370 0.538467 0.050546 Mo\n0.637370 0.461533 0.449454 Mo\n0.405683 0.939151 0.069157 Mo\n0.905683 0.060849 0.430843 Mo\n0.094317 0.439151 0.930843 Mo\n0.594317 0.560849 0.569157 Mo\n0.594317 0.060849 0.930843 Mo\n0.094317 0.939151 0.569157 Mo\n0.905683 0.560849 0.069157 Mo\n0.405683 0.439151 0.430843 Mo\n0.494433 0.089126 0.068949 Mo\n0.994433 0.910874 0.431051 Mo\n0.005567 0.589126 0.931051 Mo\n0.505567 0.410874 0.568949 Mo\n0.505567 0.910874 0.931051 Mo\n0.005567 0.089126 0.568949 Mo\n0.994433 0.410874 0.068949 Mo\n0.494433 0.589126 0.431051 Mo\n0.550448 0.804576 0.053745 I\n0.050448 0.195424 0.446255 I\n0.949552 0.304576 0.946255 I\n0.449552 0.695424 0.553745 I\n0.449552 0.195424 0.946255 I\n0.949552 0.804576 0.553745 I\n0.050448 0.695424 0.053745 I\n0.550448 0.304576 0.446255 I\n0.539173 0.989587 0.195768 I\n0.039173 0.010413 0.304232 I\n0.960827 0.489587 0.804232 I\n0.460827 0.510413 0.695768 I\n0.460827 0.010413 0.804232 I\n0.960827 0.989587 0.695768 I\n0.039173 0.510413 0.195768 I\n0.539173 0.489587 0.304232 I\n0.253467 0.069386 0.091552 I\n0.753467 0.930614 0.408448 I\n0.246533 0.569386 0.908448 I\n0.746533 0.430614 0.591552 I\n0.746533 0.930614 0.908448 I\n0.246533 0.069386 0.591552 I\n0.753467 0.430614 0.091552 I\n0.253467 0.569386 0.408448 I\n0.265231 0.883916 0.947158 I\n0.765231 0.116084 0.552842 I\n0.234769 0.383916 0.052842 I\n0.734769 0.616084 0.447158 I\n0.734769 0.116084 0.052842 I\n0.234769 0.883916 0.447158 I\n0.765231 0.616084 0.947158 I\n0.265231 0.383916 0.552842 I\n0.486167 0.228965 0.170159 I\n0.986167 0.771035 0.329841 I\n0.013833 0.728965 0.829841 I\n0.513833 0.271035 0.670159 I\n0.513833 0.771035 0.829841 I\n0.013833 0.228965 0.670159 I\n0.986167 0.271035 0.170159 I\n0.486167 0.728965 0.329841 I\n0.852744 0.908066 0.126435 I\n0.352744 0.091934 0.373565 I\n0.647256 0.408066 0.873565 I\n0.147256 0.591934 0.626435 I\n0.147256 0.091934 0.873565 I\n0.647256 0.908066 0.626435 I\n0.352744 0.591934 0.126435 I\n0.852744 0.408066 0.373565 I\n0.258199 0.850335 0.175264 I\n0.758199 0.149665 0.324736 I\n0.241801 0.350335 0.824736 I\n0.741801 0.649665 0.675264 I\n0.741801 0.149665 0.824736 I\n0.241801 0.850335 0.675264 I\n0.758199 0.649665 0.175264 I\n0.258199 0.350335 0.324736 I\n",
"nsites": 88,
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"elements": [
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"formula_full": "Cu8 Mo24 I56",
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{
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"structure_string": "Ca1 Gd1 Hg2\n1.0\n0.000000 3.756092 3.756092\n3.756092 0.000000 3.756092\n3.756092 3.756092 0.000000\nCa Gd Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Gd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
"id": "mp-1096020",
"created_at": "2022-09-04T14:39:57.916123Z",
"structure_string": "Li2 In1 Ge1\n1.0\n-5.476497 5.534021 7.808676\n5.476497 -5.534021 7.808676\n5.476497 5.534021 -7.808676\nLi In Ge\n2 1 1\ndirect\n0.000000 0.234239 0.234239 Li\n0.000000 0.765761 0.765761 Li\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"In",
"Ge"
],
"chemical_system": "Ge-In-Li",
"density": 0.3531816329127661,
"density_atomic": 0.00422550811161685,
"volume": 946.6317172609661,
"volume_molar": 142.51873623065148,
"formula_full": "Li2 In1 Ge1",
"formula_reduced": "Li2InGe",
"formula_anonymous": "ABC2",
"energy": -6.44891731,
"energy_per_atom": -1.6122293275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.44891731,
"band_gap": 0.1798999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9979904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.204000Z",
"spacegroup": 71
},
{
"id": "mp-1211224",
"created_at": "2022-09-04T14:39:57.919025Z",
"structure_string": "La1 Co3 Ni2\n1.0\n2.480376 -4.296137 0.000000\n2.480376 4.296137 0.000000\n0.000000 0.000000 4.074251\nLa Co Ni\n1 3 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Co",
"Ni"
],
"chemical_system": "Co-La-Ni",
"density": 8.282390340799186,
"density_atomic": 0.06909996561185905,
"volume": 86.83072338563176,
"volume_molar": 8.715113975348302,
"formula_full": "La1 Co3 Ni2",
"formula_reduced": "LaCo3Ni2",
"formula_anonymous": "AB2C3",
"energy": -38.49215363,
"energy_per_atom": -6.415358938333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.49215363,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6493107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.232000Z",
"spacegroup": 191
}
]
}