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"results": [
{
"id": "mp-998299",
"created_at": "2022-09-04T14:47:06.675028Z",
"structure_string": "Rb2 Se2 Br6\n1.0\n9.228333 0.000000 0.000000\n0.000000 5.717407 0.000000\n0.000000 0.903317 7.436192\nRb Se Br\n2 2 6\ndirect\n0.250000 0.201371 0.394004 Rb\n0.750000 0.798629 0.605996 Rb\n0.000000 0.000000 0.000000 Se\n0.500000 0.000000 0.000000 Se\n0.972688 0.279386 0.697582 Br\n0.472688 0.720614 0.302418 Br\n0.527312 0.279386 0.697582 Br\n0.027312 0.720614 0.302418 Br\n0.250000 0.847606 0.887336 Br\n0.750000 0.152394 0.112664 Br\n",
"nsites": 10,
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"density": 3.420879324854844,
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"formula_full": "Rb2 Se2 Br6",
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{
"id": "mp-9983",
"created_at": "2022-09-04T14:48:31.227614Z",
"structure_string": "Ta4 Se6\n1.0\n3.427364 0.000000 0.000000\n0.000000 6.628628 0.000000\n0.000000 2.314831 9.018551\nTa Se\n4 6\ndirect\n0.250000 0.886335 0.634943 Ta\n0.750000 0.113665 0.365057 Ta\n0.250000 0.678197 0.000800 Ta\n0.750000 0.321803 0.999200 Ta\n0.250000 0.272191 0.513086 Se\n0.750000 0.727809 0.486914 Se\n0.250000 0.027743 0.157269 Se\n0.750000 0.972257 0.842731 Se\n0.750000 0.523490 0.205622 Se\n0.250000 0.476510 0.794378 Se\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Se-Ta",
"density": 9.705606075720505,
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"volume": 204.88994378216475,
"volume_molar": 12.338760817646829,
"formula_full": "Ta4 Se6",
"formula_reduced": "Ta2Se3",
"formula_anonymous": "A2B3",
"energy": -78.55300761,
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"updated_at": "2021-11-28T01:39:57.234000Z",
"spacegroup": 11
},
{
"id": "mp-998306",
"created_at": "2022-09-04T14:39:32.757862Z",
"structure_string": "Cs1 Pd1 Br3\n1.0\n5.333320 -0.000197 0.000523\n-0.001304 5.332805 -0.001866\n0.000271 -0.000063 5.331624\nCs Pd Br\n1 1 3\ndirect\n0.999256 0.007718 0.999047 Cs\n0.500850 0.515213 0.504582 Pd\n0.000769 0.511749 0.503269 Br\n0.498153 0.014916 0.498710 Br\n0.500973 0.510410 0.004393 Br\n",
"nsites": 5,
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"elements": [
"Cs",
"Pd",
"Br"
],
"chemical_system": "Br-Cs-Pd",
"density": 5.2457273482118145,
"density_atomic": 0.032972900516580764,
"volume": 151.6396774825951,
"volume_molar": 18.263909652023802,
"formula_full": "Cs1 Pd1 Br3",
"formula_reduced": "CsPdBr3",
"formula_anonymous": "ABC3",
"energy": -17.1770753,
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"updated_at": "2021-11-28T01:34:30.183000Z",
"spacegroup": 38
},
{
"id": "mp-998307",
"created_at": "2022-09-04T14:44:18.770902Z",
"structure_string": "Cs1 Pd1 Br3\n1.0\n5.335380 0.000000 0.000000\n0.000000 5.335380 0.000000\n0.000000 0.000000 5.335380\nCs Pd Br\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Pd\n0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n",
"nsites": 5,
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"elements": [
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"density": 5.23748143561601,
"density_atomic": 0.03292106944766664,
"volume": 151.87841962267686,
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"formula_full": "Cs1 Pd1 Br3",
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"updated_at": "2021-11-28T01:36:29.171000Z",
"spacegroup": 221
},
{
"id": "mp-998308",
"created_at": "2022-09-04T14:40:37.769328Z",
"structure_string": "Cs1 Sc1 Br3\n1.0\n5.519352 0.000000 0.000000\n0.000000 5.522903 0.000000\n0.000000 0.000992 5.523968\nCs Sc Br\n1 1 3\ndirect\n0.500000 0.999405 0.994253 Cs\n0.000000 0.503461 0.485426 Sc\n0.500000 0.504350 0.486767 Br\n0.000000 0.499318 0.985696 Br\n0.000000 0.003470 0.487860 Br\n",
"nsites": 5,
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"elements": [
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"Sc",
"Br"
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"chemical_system": "Br-Cs-Sc",
"density": 4.117894572995465,
"density_atomic": 0.029693633389805196,
"volume": 168.38626429989753,
"volume_molar": 20.280915713290916,
"formula_full": "Cs1 Sc1 Br3",
"formula_reduced": "CsScBr3",
"formula_anonymous": "ABC3",
"energy": -21.78499125,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.655000Z",
"spacegroup": 6
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{
"id": "mp-998309",
"created_at": "2022-09-04T14:42:14.008864Z",
"structure_string": "Cs1 Na1 F3\n1.0\n3.179267 3.315436 0.000000\n-3.179267 3.315436 0.000000\n0.000000 0.391697 4.550911\nCs Na F\n1 1 3\ndirect\n0.002327 0.002327 0.009458 Cs\n0.502528 0.502528 0.516027 Na\n0.000697 0.505245 0.512788 F\n0.490200 0.490200 0.019336 F\n0.505245 0.000697 0.512788 F\n",
"nsites": 5,
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"elements": [
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"Na",
"F"
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"chemical_system": "Cs-F-Na",
"density": 3.6847603652083607,
"density_atomic": 0.05211635279359596,
"volume": 95.93917709096479,
"volume_molar": 11.555184576807145,
"formula_full": "Cs1 Na1 F3",
"formula_reduced": "CsNaF3",
"formula_anonymous": "ABC3",
"energy": -19.94549618,
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"energy_uncorrected": -18.55949618,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.9999984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.322000Z",
"spacegroup": 8
},
{
"id": "mp-998314",
"created_at": "2022-09-04T14:40:02.839332Z",
"structure_string": "Cs1 In1 I3\n1.0\n6.176852 0.000000 0.000000\n0.000000 6.180118 0.000000\n0.000000 0.003628 6.187017\nCs In I\n1 1 3\ndirect\n0.500000 0.997126 0.000119 Cs\n0.000000 0.479001 0.489651 In\n0.500000 0.488938 0.496859 I\n0.000000 0.984054 0.507732 I\n0.000000 0.490878 0.995642 I\n",
"nsites": 5,
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"density": 4.41840454034159,
"density_atomic": 0.02117018884387899,
"volume": 236.18117140441413,
"volume_molar": 28.446325181181376,
"formula_full": "Cs1 In1 I3",
"formula_reduced": "CsInI3",
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"energy_per_atom": -2.805654102,
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"updated_at": "2021-11-28T01:34:44.778000Z",
"spacegroup": 6
},
{
"id": "mp-998322",
"created_at": "2022-09-04T14:43:18.271210Z",
"structure_string": "Cs1 In1 F3\n1.0\n4.674301 0.000000 0.000000\n0.000000 4.674301 0.000000\n0.000000 0.000000 4.674301\nCs In F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 5,
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"elements": [
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"density": 4.954480504673031,
"density_atomic": 0.04895758411259579,
"volume": 102.12922248166248,
"volume_molar": 12.300731069878559,
"formula_full": "Cs1 In1 F3",
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"updated_at": "2021-11-28T01:36:09.651000Z",
"spacegroup": 221
},
{
"id": "mp-998323",
"created_at": "2022-09-04T14:40:38.040565Z",
"structure_string": "Cs1 In1 Br3\n1.0\n5.774009 0.000000 0.000000\n0.000000 5.774009 0.000000\n0.000000 0.000000 5.774409\nCs In Br\n1 1 3\ndirect\n0.500000 0.500000 0.005730 Cs\n0.000000 0.000000 0.514602 In\n0.000000 0.500000 0.513664 Br\n0.000000 0.000000 0.014031 Br\n0.500000 0.000000 0.513664 Br\n",
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"density": 4.204397370159399,
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"updated_at": "2021-11-28T01:35:06.036000Z",
"spacegroup": 99
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{
"id": "mp-998324",
"created_at": "2022-09-04T14:39:37.032887Z",
"structure_string": "Rb2 Ca2 Cl6\n1.0\n6.591781 -3.823109 0.000000\n6.591781 3.823109 0.000000\n4.374451 0.000000 6.239545\nRb Ca Cl\n2 2 6\ndirect\n0.268989 0.268989 0.268989 Rb\n0.768989 0.768989 0.768989 Rb\n0.005002 0.005002 0.005002 Ca\n0.505002 0.505002 0.505002 Ca\n0.820609 0.246400 0.687500 Cl\n0.687500 0.820609 0.246400 Cl\n0.246400 0.687500 0.820609 Cl\n0.320609 0.187500 0.746400 Cl\n0.187500 0.746400 0.320609 Cl\n0.746400 0.320609 0.187500 Cl\n",
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"elements": [
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"volume": 314.48676089525685,
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"formula_full": "Rb2 Ca2 Cl6",
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"spacegroup": 161
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{
"id": "mp-998325",
"created_at": "2022-09-04T14:41:03.473385Z",
"structure_string": "Rb1 Ca1 I3\n1.0\n4.389147 4.393313 0.000000\n-4.389147 4.393313 0.000000\n0.000000 0.006280 6.207690\nRb Ca I\n1 1 3\ndirect\n0.001023 0.001023 0.999999 Rb\n0.506477 0.506477 0.518070 Ca\n0.001660 0.504296 0.513545 I\n0.491679 0.491679 0.016968 I\n0.504296 0.001660 0.513545 I\n",
"nsites": 5,
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"updated_at": "2021-11-28T01:35:11.719000Z",
"spacegroup": 8
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{
"id": "mp-998333",
"created_at": "2022-09-04T14:47:13.789835Z",
"structure_string": "Cs1 Ca1 I3\n1.0\n4.408459 4.408643 0.000000\n-4.408459 4.408643 0.000000\n0.000000 0.001136 6.231499\nCs Ca I\n1 1 3\ndirect\n0.000171 0.000171 0.997980 Cs\n0.505202 0.505202 0.482575 Ca\n0.503799 0.001109 0.486832 I\n0.492636 0.492636 0.983670 I\n0.001109 0.503799 0.486832 I\n",
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"volume": 242.2223781078566,
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"formula_full": "Cs1 Ca1 I3",
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"updated_at": "2021-11-28T01:38:04.442000Z",
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}
]
}