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{
"id": "mp-570158",
"created_at": "2022-09-04T14:48:29.690886Z",
"structure_string": "K2 Rb6 Cd2 Cl12\n1.0\n6.298503 -6.368784 0.000000\n6.298503 6.368784 0.000000\n-0.141347 0.000000 8.956147\nK Rb Cd Cl\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.372312 0.127688 0.750000 Rb\n0.127688 0.750000 0.372312 Rb\n0.750000 0.372312 0.127688 Rb\n0.627688 0.872312 0.250000 Rb\n0.250000 0.627688 0.872312 Rb\n0.872312 0.250000 0.627688 Rb\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.950020 0.075970 0.288944 Cl\n0.075970 0.288944 0.950020 Cl\n0.288944 0.950020 0.075970 Cl\n0.575970 0.450020 0.788944 Cl\n0.788944 0.575970 0.450020 Cl\n0.450020 0.788944 0.575970 Cl\n0.211056 0.424030 0.549980 Cl\n0.424030 0.549980 0.211056 Cl\n0.549980 0.211056 0.424030 Cl\n0.924030 0.711056 0.049980 Cl\n0.049980 0.924030 0.711056 Cl\n0.711056 0.049980 0.924030 Cl\n",
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{
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"structure_string": "Ca6 Fe12 O24\n1.0\n3.141677 -5.441544 0.000000\n3.141677 5.441544 0.000000\n0.000000 0.000000 15.450603\nCa Fe O\n6 12 24\ndirect\n0.333333 0.666667 0.043327 Ca\n0.666667 0.333333 0.379061 Ca\n0.666667 0.333333 0.002132 Ca\n0.000000 0.000000 0.711818 Ca\n0.333333 0.666667 0.285908 Ca\n0.666667 0.333333 0.627158 Ca\n0.830579 0.661159 0.169321 Fe\n0.830579 0.169421 0.169321 Fe\n0.165903 0.331807 0.499583 Fe\n0.338841 0.169421 0.169321 Fe\n0.000000 0.000000 0.333373 Fe\n0.165903 0.834097 0.499583 Fe\n0.494824 0.989648 0.830034 Fe\n0.668193 0.834097 0.499583 Fe\n0.010352 0.505176 0.830034 Fe\n0.333333 0.666667 0.661527 Fe\n0.494824 0.505176 0.830034 Fe\n0.000000 0.000000 0.952584 Fe\n0.514877 0.485123 0.102681 O\n0.666667 0.333333 0.237857 O\n0.970246 0.485123 0.102681 O\n0.514877 0.029754 0.102681 O\n0.139160 0.278320 0.245363 O\n0.857402 0.142598 0.424614 O\n0.721680 0.860840 0.245363 O\n0.000000 0.000000 0.079611 O\n0.285196 0.142598 0.424614 O\n0.000000 0.000000 0.568274 O\n0.139160 0.860840 0.245363 O\n0.857402 0.714804 0.424614 O\n0.477237 0.954475 0.577021 O\n0.192582 0.807418 0.753197 O\n0.045525 0.522763 0.577021 O\n0.333333 0.666667 0.432318 O\n0.333333 0.666667 0.897546 O\n0.614836 0.807418 0.753197 O\n0.477237 0.522763 0.577021 O\n0.192582 0.385164 0.753197 O\n0.833018 0.666036 0.903147 O\n0.666667 0.333333 0.772630 O\n0.333964 0.166982 0.903147 O\n0.833018 0.166982 0.903147 O\n",
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"formula_full": "Ca6 Fe12 O24",
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},
{
"id": "mp-755101",
"created_at": "2022-09-04T14:48:26.294081Z",
"structure_string": "Fe6 O7 F5\n1.0\n-4.710508 -0.037883 0.001346\n0.036903 4.708791 -6.178591\n-0.039182 -4.682168 -3.065195\nFe O F\n6 7 5\ndirect\n0.557457 0.651420 0.179724 Fe\n0.484371 0.002033 0.499465 Fe\n0.511560 0.345380 0.814995 Fe\n0.975251 0.684943 0.660285 Fe\n0.980288 0.316156 0.352262 Fe\n0.991237 0.987978 0.001113 Fe\n0.803530 0.444461 0.624976 O\n0.801922 0.766686 0.965663 O\n0.805232 0.093152 0.295064 O\n0.685615 0.777285 0.462158 O\n0.702943 0.422289 0.124535 O\n0.307273 0.236332 0.540952 O\n0.186899 0.905134 0.704034 O\n0.696540 0.106213 0.801203 F\n0.301831 0.568167 0.875978 F\n0.303374 0.894616 0.196096 F\n0.202824 0.228765 0.036789 F\n0.201852 0.568989 0.364706 F\n",
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"formula_full": "Fe6 O7 F5",
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{
"id": "mp-1104854",
"created_at": "2022-09-04T14:48:23.940428Z",
"structure_string": "Ni6 Pb4 S4\n1.0\n-4.023483 4.023483 4.023483\n4.023483 -4.023483 4.023483\n4.023483 4.023483 -4.023483\nNi Pb S\n6 4 4\ndirect\n0.500018 0.750000 0.250018 Ni\n0.250000 0.249982 0.999982 Ni\n0.250018 0.500018 0.750000 Ni\n0.999982 0.250000 0.249982 Ni\n0.750000 0.250018 0.500018 Ni\n0.249982 0.999982 0.250000 Ni\n0.988693 0.500000 0.000000 Pb\n0.000000 0.988693 0.500000 Pb\n0.500000 0.000000 0.988693 Pb\n0.511307 0.511307 0.511307 Pb\n0.533573 0.500000 0.000000 S\n0.000000 0.533573 0.500000 S\n0.500000 0.000000 0.533573 S\n0.966427 0.966427 0.966427 S\n",
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"density": 8.344404677423844,
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"volume": 260.5352574607944,
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"formula_full": "Ni6 Pb4 S4",
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},
{
"id": "mp-1221495",
"created_at": "2022-09-04T14:48:30.601176Z",
"structure_string": "Mo4 Cl12\n1.0\n5.051797 2.908621 0.000000\n-5.051797 2.908621 0.000000\n0.000000 0.577183 13.080951\nMo Cl\n4 12\ndirect\n0.870401 0.129599 0.000000 Mo\n0.129599 0.870401 0.000000 Mo\n0.813367 0.186633 0.500000 Mo\n0.186633 0.813367 0.500000 Mo\n0.835786 0.835786 0.402994 Cl\n0.164214 0.164214 0.597006 Cl\n0.155244 0.155244 0.132504 Cl\n0.844756 0.844756 0.867496 Cl\n0.168480 0.521412 0.895336 Cl\n0.521412 0.168480 0.895336 Cl\n0.831520 0.478588 0.104664 Cl\n0.478588 0.831520 0.104664 Cl\n0.169993 0.498418 0.380526 Cl\n0.498418 0.169993 0.380526 Cl\n0.830007 0.501582 0.619474 Cl\n0.501582 0.830007 0.619474 Cl\n",
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"elements": [
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"density": 3.495428993410171,
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"volume": 384.4167834819973,
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"formula_full": "Mo4 Cl12",
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{
"id": "mp-1215935",
"created_at": "2022-09-04T14:48:29.600486Z",
"structure_string": "Y2 Si2 Pd2\n1.0\n2.122354 5.194880 0.000000\n-2.122354 5.194880 0.000000\n0.000000 4.701872 5.181212\nY Si Pd\n2 2 2\ndirect\n0.449330 0.449330 0.790486 Y\n0.550670 0.550670 0.209514 Y\n0.151220 0.151220 0.796406 Si\n0.848780 0.848780 0.203594 Si\n0.816725 0.816725 0.619868 Pd\n0.183275 0.183275 0.380132 Pd\n",
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"elements": [
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"formula_full": "Y2 Si2 Pd2",
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{
"id": "mp-1097595",
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"structure_string": "Be1 In1 Pt2\n1.0\n-4.625114 5.609464 7.918690\n4.625114 -5.609464 7.918690\n4.625114 5.609464 -7.918690\nBe In Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 In\n0.000000 0.221177 0.221177 Pt\n0.000000 0.778823 0.778823 Pt\n",
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{
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"structure_string": "Gd1 Cu1 O3\n1.0\n3.798793 0.000000 0.000000\n0.000000 3.798793 0.000000\n0.000000 0.000000 3.798793\nGd Cu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "K1 Tb1 O3\n1.0\n4.494844 0.000000 0.000000\n0.000000 4.494844 0.000000\n0.000000 0.000000 4.494844\nK Tb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Tb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "K1 Tb1 O3",
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{
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"structure_string": "Cd1 Au3\n1.0\n4.215924 0.000000 0.000000\n0.000000 4.215924 0.000000\n0.000000 0.000000 4.215924\nCd Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
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{
"id": "mp-1177654",
"created_at": "2022-09-04T14:48:29.545956Z",
"structure_string": "Li3 Mg1 Ti8 O16\n1.0\n10.025951 -2.993924 0.000000\n10.025951 2.993924 0.000000\n9.131913 0.000000 5.107978\nLi Mg Ti O\n3 1 8 16\ndirect\n0.188193 0.188193 0.188193 Li\n0.310397 0.310397 0.310397 Li\n0.813458 0.813458 0.813458 Li\n0.998640 0.998640 0.998640 Mg\n0.753645 0.753645 0.241660 Ti\n0.501010 0.501010 0.501010 Ti\n0.241660 0.753645 0.753645 Ti\n0.753645 0.241660 0.753645 Ti\n0.688058 0.688058 0.688058 Ti\n0.255809 0.255809 0.744588 Ti\n0.255809 0.744588 0.255809 Ti\n0.744588 0.255809 0.255809 Ti\n0.395167 0.841313 0.395167 O\n0.841313 0.395167 0.395167 O\n0.395167 0.395167 0.841313 O\n0.622880 0.622880 0.622880 O\n0.880071 0.880071 0.880071 O\n0.106308 0.106308 0.649108 O\n0.106308 0.649108 0.106308 O\n0.649108 0.106308 0.106308 O\n0.882194 0.365118 0.882194 O\n0.365118 0.882194 0.882194 O\n0.882194 0.882194 0.365118 O\n0.117687 0.117687 0.117687 O\n0.381403 0.381403 0.381403 O\n0.608417 0.608417 0.153327 O\n0.153327 0.608417 0.608417 O\n0.608417 0.153327 0.608417 O\n",
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{
"id": "mp-1203025",
"created_at": "2022-09-04T14:48:29.529286Z",
"structure_string": "Np16 N24\n1.0\n-5.293061 5.293061 5.293061\n5.293061 -5.293061 5.293061\n5.293061 5.293061 -5.293061\nNp N\n16 24\ndirect\n0.500000 0.000000 0.500000 Np\n0.500000 0.500000 0.000000 Np\n0.000000 0.500000 0.500000 Np\n0.000000 0.000000 0.000000 Np\n0.773814 0.250000 0.023814 Np\n0.726186 0.750000 0.476186 Np\n0.250000 0.023814 0.773814 Np\n0.750000 0.476186 0.726186 Np\n0.023814 0.773814 0.250000 Np\n0.476186 0.726186 0.750000 Np\n0.226186 0.750000 0.976186 Np\n0.273814 0.250000 0.523814 Np\n0.750000 0.976186 0.226186 Np\n0.250000 0.523814 0.273814 Np\n0.976186 0.226186 0.750000 Np\n0.523814 0.273814 0.250000 Np\n0.497196 0.233833 0.470473 N\n0.236640 0.266167 0.763363 N\n0.002804 0.473277 0.736637 N\n0.263360 0.026723 0.029527 N\n0.233833 0.470473 0.497196 N\n0.266167 0.763363 0.236640 N\n0.473277 0.736637 0.002804 N\n0.026723 0.029527 0.263360 N\n0.470473 0.497196 0.233833 N\n0.763363 0.236640 0.266167 N\n0.736637 0.002804 0.473277 N\n0.029527 0.263360 0.026723 N\n0.502804 0.766167 0.529527 N\n0.763360 0.733833 0.236637 N\n0.997196 0.526723 0.263363 N\n0.736640 0.973277 0.970473 N\n0.766167 0.529527 0.502804 N\n0.733833 0.236637 0.763360 N\n0.526723 0.263363 0.997196 N\n0.973277 0.970473 0.736640 N\n0.529527 0.502804 0.766167 N\n0.236637 0.763360 0.733833 N\n0.263363 0.997196 0.526723 N\n0.970473 0.736640 0.973277 N\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Np",
"N"
],
"chemical_system": "N-Np",
"density": 11.556465165416006,
"density_atomic": 0.06743405919480878,
"volume": 593.1720628658119,
"volume_molar": 8.93041414369372,
"formula_full": "Np16 N24",
"formula_reduced": "Np2N3",
"formula_anonymous": "A2B3",
"energy": -462.3921950099999,
"energy_per_atom": -11.559804875249998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -453.7281950099999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0011276,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:46.678000Z",
"spacegroup": 206
}
]
}