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"results": [
{
"id": "mp-558946",
"created_at": "2022-09-04T14:39:17.151549Z",
"structure_string": "Ba4 Sb4 Se8 F4\n1.0\n-6.314800 0.000000 0.000000\n-0.011811 -6.450520 0.000000\n0.970935 1.137412 14.195401\nBa Sb Se F\n4 4 8 4\ndirect\n0.269992 0.522633 0.607170 Ba\n0.229800 0.984357 0.393345 Ba\n0.730008 0.477367 0.392830 Ba\n0.770200 0.015643 0.606655 Ba\n0.736333 0.971121 0.127238 Sb\n0.232164 0.378969 0.127723 Sb\n0.263667 0.028879 0.872762 Sb\n0.767836 0.621031 0.872277 Sb\n0.345866 0.629784 0.884785 Se\n0.285436 0.039852 0.695782 Se\n0.216363 0.469576 0.303497 Se\n0.654134 0.370216 0.115215 Se\n0.783637 0.530424 0.696503 Se\n0.837994 0.025263 0.872614 Se\n0.162006 0.974737 0.127386 Se\n0.714564 0.960148 0.304218 Se\n0.999734 0.253089 0.501668 F\n0.500042 0.249086 0.501567 F\n0.499958 0.750914 0.498433 F\n0.000266 0.746911 0.498332 F\n",
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{
"id": "mp-1209576",
"created_at": "2022-09-04T14:39:17.069759Z",
"structure_string": "Rb4 Nd8 Br20\n1.0\n7.643947 0.000000 0.000000\n0.000000 9.399973 0.000000\n0.000000 0.077953 14.158097\nRb Nd Br\n4 8 20\ndirect\n0.070203 0.500350 0.336511 Rb\n0.929797 0.499650 0.663489 Rb\n0.570203 0.499650 0.163489 Rb\n0.429797 0.500350 0.836511 Rb\n0.102830 0.993298 0.341260 Nd\n0.897170 0.006702 0.658740 Nd\n0.602830 0.006702 0.158740 Nd\n0.397170 0.993298 0.841260 Nd\n0.033194 0.198508 0.998461 Nd\n0.966806 0.801492 0.001539 Nd\n0.533194 0.801492 0.501539 Nd\n0.466806 0.198508 0.498461 Nd\n0.170557 0.527452 0.077764 Br\n0.829443 0.472548 0.922236 Br\n0.670557 0.472548 0.422236 Br\n0.329443 0.527452 0.577764 Br\n0.862085 0.236652 0.188863 Br\n0.137915 0.763348 0.811137 Br\n0.362085 0.763348 0.311137 Br\n0.637915 0.236652 0.688863 Br\n0.344903 0.230293 0.290861 Br\n0.655097 0.769707 0.709139 Br\n0.844903 0.769707 0.209139 Br\n0.155097 0.230293 0.790861 Br\n0.450643 0.205562 0.998858 Br\n0.549357 0.794438 0.001142 Br\n0.950643 0.794438 0.501142 Br\n0.049357 0.205562 0.498858 Br\n0.693191 0.024443 0.369373 Br\n0.306809 0.975557 0.630627 Br\n0.193191 0.975557 0.130627 Br\n0.806809 0.024443 0.869373 Br\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Br-Nd-Rb",
"density": 5.0501516122019545,
"density_atomic": 0.03145580627868382,
"volume": 1017.3002629942109,
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"formula_full": "Rb4 Nd8 Br20",
"formula_reduced": "RbNd2Br5",
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"energy": -138.12280017,
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"total_magnetization": 8.54e-05,
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"updated_at": "2021-11-28T01:34:40.117000Z",
"spacegroup": 14
},
{
"id": "mp-1226474",
"created_at": "2022-09-04T14:39:17.187834Z",
"structure_string": "Ce1 Pd2 Pt1\n1.0\n4.164910 0.000000 0.000000\n0.000000 4.164910 0.000000\n0.000000 0.000000 4.176425\nCe Pd Pt\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pt\n",
"nsites": 4,
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"elements": [
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"density": 12.56161348079697,
"density_atomic": 0.05521334543479686,
"volume": 72.44625313863155,
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"formula_full": "Ce1 Pd2 Pt1",
"formula_reduced": "CePd2Pt",
"formula_anonymous": "ABC2",
"energy": -25.9424037,
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"updated_at": "2021-11-28T01:34:28.956000Z",
"spacegroup": 123
},
{
"id": "mp-866175",
"created_at": "2022-09-04T14:39:17.190393Z",
"structure_string": "Yb2 Cd1 In1\n1.0\n0.000000 3.807587 3.807587\n3.807587 0.000000 3.807587\n3.807587 3.807587 0.000000\nYb Cd In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.62299938708538,
"density_atomic": 0.03623101406073682,
"volume": 110.40265098002762,
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"formula_full": "Yb2 Cd1 In1",
"formula_reduced": "Yb2CdIn",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "mp-28277",
"created_at": "2022-09-04T14:39:17.203078Z",
"structure_string": "K8 Pr4 I20\n1.0\n9.339834 0.000000 0.000000\n0.000000 9.948220 0.000000\n0.000000 0.000000 14.658277\nK Pr I\n8 4 20\ndirect\n0.434872 0.505478 0.672163 K\n0.934872 0.494522 0.827837 K\n0.565128 0.005478 0.327837 K\n0.065128 0.994522 0.172163 K\n0.565128 0.494522 0.327837 K\n0.065128 0.505478 0.172163 K\n0.434872 0.994522 0.672163 K\n0.934872 0.005478 0.827837 K\n0.919565 0.750000 0.505650 Pr\n0.580435 0.750000 0.005650 Pr\n0.080435 0.250000 0.494350 Pr\n0.419565 0.250000 0.994350 Pr\n0.570444 0.750000 0.506478 I\n0.330496 0.953832 0.926112 I\n0.830496 0.046168 0.573888 I\n0.669504 0.453832 0.073888 I\n0.070444 0.250000 0.993522 I\n0.657374 0.750000 0.793001 I\n0.929556 0.750000 0.006478 I\n0.429556 0.250000 0.493522 I\n0.120619 0.750000 0.683821 I\n0.157374 0.250000 0.706999 I\n0.342626 0.250000 0.206999 I\n0.842626 0.750000 0.293001 I\n0.669504 0.046168 0.073888 I\n0.620619 0.250000 0.816179 I\n0.879381 0.250000 0.316179 I\n0.379381 0.750000 0.183821 I\n0.830496 0.453832 0.573888 I\n0.330496 0.546168 0.926112 I\n0.169504 0.953832 0.426112 I\n0.169504 0.546168 0.426112 I\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "I-K-Pr",
"density": 4.163030242223891,
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"volume": 1361.9697529093264,
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"formula_full": "K8 Pr4 I20",
"formula_reduced": "K2PrI5",
"formula_anonymous": "AB2C5",
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"updated_at": "2021-11-28T01:34:42.125000Z",
"spacegroup": 62
},
{
"id": "mp-867331",
"created_at": "2022-09-04T14:39:17.211762Z",
"structure_string": "K6 In2 Au10\n1.0\n-2.854970 4.296103 9.984117\n2.854970 -4.296103 9.984117\n2.854970 4.296103 -9.984117\nK In Au\n6 2 10\ndirect\n0.293545 0.914305 0.379240 K\n0.035064 0.414305 0.620760 K\n0.630866 0.250000 0.380866 K\n0.369134 0.750000 0.619134 K\n0.964936 0.585695 0.379240 K\n0.706455 0.085695 0.620760 K\n0.915153 0.750000 0.165153 In\n0.084847 0.250000 0.834847 In\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.000000 Au\n0.686095 0.686095 0.500000 Au\n0.686095 0.186095 0.000000 Au\n0.819329 0.854725 0.964604 Au\n0.390121 0.354725 0.035396 Au\n0.609879 0.645275 0.964604 Au\n0.180671 0.145275 0.035396 Au\n0.313905 0.813905 0.000000 Au\n0.313905 0.313905 0.500000 Au\n",
"nsites": 18,
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"elements": [
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"density": 8.250958875071305,
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"volume": 489.8305717195028,
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"formula_full": "K6 In2 Au10",
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{
"id": "mp-1234468",
"created_at": "2022-09-04T14:39:17.218899Z",
"structure_string": "Rb2 Nd2 Mg1 W4 O16\n1.0\n6.719197 0.094211 3.563456\n-1.601708 7.410281 3.537750\n0.109012 0.106512 7.541060\nRb Nd Mg W O\n2 2 1 4 16\ndirect\n0.797178 0.205531 0.751747 Rb\n0.209579 0.802879 0.238906 Rb\n0.258666 0.839879 0.702290 Nd\n0.738572 0.162420 0.286782 Nd\n0.076577 0.471840 0.054559 Mg\n0.687122 0.687312 0.801924 W\n0.689560 0.676339 0.305437 W\n0.334162 0.317397 0.203254 W\n0.314279 0.323760 0.702785 W\n0.608811 0.386246 0.451979 O\n0.262066 0.081649 0.780957 O\n0.043602 0.339836 0.901224 O\n0.399946 0.080800 0.345248 O\n0.746224 0.620249 0.568006 O\n0.385655 0.274538 0.926965 O\n0.609650 0.903571 0.655182 O\n0.381501 0.605919 0.559400 O\n0.033783 0.241983 0.309387 O\n0.754382 0.921884 0.210356 O\n0.353740 0.579576 0.971740 O\n0.971613 0.674681 0.082884 O\n0.248335 0.368307 0.451738 O\n0.610774 0.719201 0.069657 O\n0.959753 0.772306 0.680238 O\n0.641133 0.416896 0.023072 O\n",
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{
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{
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{
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{
"id": "mp-675310",
"created_at": "2022-09-04T14:39:17.116280Z",
"structure_string": "Na3 V5 Se10\n1.0\n8.987191 0.140984 36.938775\n3.609791 3.187788 21.773298\n0.022444 0.053869 14.770816\nNa V Se\n3 5 10\ndirect\n0.346016 0.141046 0.168466 Na\n0.575753 0.120975 0.129758 Na\n0.736815 0.178363 0.142788 Na\n0.029406 0.940323 0.015471 V\n0.193925 0.036887 0.963267 V\n0.363538 0.041425 0.028854 V\n0.565767 0.012851 0.065208 V\n0.830086 0.988571 0.941259 V\n0.028805 0.402590 0.429207 Se\n0.234577 0.400062 0.425788 Se\n0.162570 0.614320 0.566399 Se\n0.446515 0.388277 0.394300 Se\n0.355102 0.606236 0.595829 Se\n0.638871 0.384790 0.415872 Se\n0.554860 0.599193 0.610826 Se\n0.840395 0.406700 0.392091 Se\n0.755105 0.612545 0.604939 Se\n0.941854 0.624947 0.609777 Se\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Na",
"V",
"Se"
],
"chemical_system": "Na-Se-V",
"density": 4.511918648301651,
"density_atomic": 0.04393205376094166,
"volume": 409.723617701732,
"volume_molar": 13.707851658312544,
"formula_full": "Na3 V5 Se10",
"formula_reduced": "Na3(VSe2)5",
"formula_anonymous": "A3B5C10",
"energy": -103.85651019,
"energy_per_atom": -5.769806121666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.13651019,
"band_gap": 0.1373000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0005997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.649000Z",
"spacegroup": 1
},
{
"id": "mp-567218",
"created_at": "2022-09-04T14:39:17.118072Z",
"structure_string": "K2 Au2 N24\n1.0\n5.360954 5.404016 0.000000\n-5.360954 5.404016 0.000000\n0.000000 0.257596 8.027174\nK Au N\n2 2 24\ndirect\n0.086211 0.913789 0.750000 K\n0.913789 0.086211 0.250000 K\n0.493744 0.506256 0.750000 Au\n0.506256 0.493744 0.250000 Au\n0.756012 0.514842 0.680875 N\n0.485158 0.243988 0.819125 N\n0.715409 0.907565 0.543181 N\n0.830063 0.384760 0.628180 N\n0.284591 0.092435 0.456819 N\n0.514842 0.756012 0.180875 N\n0.092435 0.284591 0.956819 N\n0.163499 0.401981 0.890722 N\n0.470009 0.770773 0.678394 N\n0.836501 0.598019 0.109278 N\n0.529991 0.229227 0.321606 N\n0.770773 0.470009 0.178394 N\n0.914970 0.269725 0.576871 N\n0.384760 0.830063 0.128180 N\n0.269725 0.914970 0.076871 N\n0.598019 0.836501 0.609278 N\n0.243988 0.485158 0.319125 N\n0.907565 0.715409 0.043181 N\n0.229227 0.529991 0.821606 N\n0.085030 0.730275 0.423129 N\n0.615240 0.169937 0.871820 N\n0.169937 0.615240 0.371820 N\n0.730275 0.085030 0.923129 N\n0.401981 0.163499 0.390722 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Au",
"N"
],
"chemical_system": "Au-K-N",
"density": 2.885793246687668,
"density_atomic": 0.06020140841619682,
"volume": 465.1053976416069,
"volume_molar": 10.00332204583403,
"formula_full": "K2 Au2 N24",
"formula_reduced": "KAuN12",
"formula_anonymous": "ABC12",
"energy": -204.08970114,
"energy_per_atom": -7.288917897857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.42570114,
"band_gap": 1.4624,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005375,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.938000Z",
"spacegroup": 15
}
]
}