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{
"id": "mp-1031397",
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{
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{
"id": "mp-1193595",
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"structure_string": "H20 C6 Br2 N2\n1.0\n-5.417813 0.000000 1.613038\n0.089245 0.000000 -7.269688\n0.000000 -8.608328 0.000000\nH C Br N\n20 6 2 2\ndirect\n0.706193 0.923985 0.750000 H\n0.293807 0.076015 0.250000 H\n0.833088 0.666230 0.645556 H\n0.166912 0.333770 0.145556 H\n0.166912 0.333770 0.354444 H\n0.833088 0.666230 0.854444 H\n0.586965 0.496798 0.750000 H\n0.413035 0.503202 0.250000 H\n0.285897 0.616482 0.609078 H\n0.714103 0.383518 0.109078 H\n0.714103 0.383518 0.390922 H\n0.285897 0.616482 0.890922 H\n0.317224 0.869857 0.608475 H\n0.682776 0.130143 0.108475 H\n0.682776 0.130143 0.391525 H\n0.317224 0.869857 0.891525 H\n0.537317 0.780887 0.505220 H\n0.462683 0.219113 0.005220 H\n0.462683 0.219113 0.494780 H\n0.537317 0.780887 0.994780 H\n0.717498 0.642755 0.750000 C\n0.282502 0.357245 0.250000 C\n0.417134 0.761609 0.607504 C\n0.582866 0.238391 0.107504 C\n0.582866 0.238391 0.392496 C\n0.417134 0.761609 0.892496 C\n0.982008 0.819429 0.250000 Br\n0.017992 0.180571 0.750000 Br\n0.573039 0.783776 0.750000 N\n0.426961 0.216224 0.250000 N\n",
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{
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{
"id": "mp-19045",
"created_at": "2022-09-04T14:40:22.193830Z",
"structure_string": "Ba8 Mn4 Zn8 As8 O8\n1.0\n-0.189466 4.191353 -0.891588\n8.027570 8.398646 37.776145\n4.195633 0.000000 -0.891588\nBa Mn Zn As O\n8 4 8 8 8\ndirect\n0.500000 0.045330 0.500000 Ba\n0.000000 0.295330 0.000000 Ba\n0.500000 0.545330 0.500000 Ba\n0.000000 0.795330 0.000000 Ba\n0.000000 0.204670 0.000000 Ba\n0.500000 0.454670 0.500000 Ba\n0.000000 0.704670 0.000000 Ba\n0.500000 0.954670 0.500000 Ba\n0.000000 0.500000 0.000000 Mn\n0.500000 0.750000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.250000 0.500000 Mn\n0.000000 0.125000 0.500000 Zn\n0.500000 0.375000 0.000000 Zn\n0.000000 0.625000 0.500000 Zn\n0.500000 0.875000 0.000000 Zn\n0.500000 0.125000 0.000000 Zn\n0.000000 0.375000 0.500000 Zn\n0.500000 0.625000 0.000000 Zn\n0.000000 0.875000 0.500000 Zn\n0.000000 0.087328 0.000000 As\n0.500000 0.337328 0.500000 As\n0.000000 0.587328 0.000000 As\n0.500000 0.837328 0.500000 As\n0.500000 0.162672 0.500000 As\n0.000000 0.412672 0.000000 As\n0.500000 0.662672 0.500000 As\n0.000000 0.912672 0.000000 As\n0.500000 0.000000 0.000000 O\n0.000000 0.250000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.750000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.250000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.750000 0.000000 O\n",
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{
"id": "mp-1209991",
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"structure_string": "Na2 Li2 Lu4 F16\n1.0\n4.119585 -5.198088 0.000000\n4.119585 5.198088 0.000000\n0.000000 0.000000 6.989725\nNa Li Lu F\n2 2 4 16\ndirect\n0.655125 0.655125 0.250000 Na\n0.344875 0.344875 0.750000 Na\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.075283 0.450105 0.250000 Lu\n0.924717 0.549895 0.750000 Lu\n0.450105 0.075283 0.250000 Lu\n0.549895 0.924717 0.750000 Lu\n0.089542 0.089542 0.250000 F\n0.910458 0.910458 0.750000 F\n0.935361 0.655758 0.049342 F\n0.064639 0.344242 0.950658 F\n0.655758 0.935361 0.450658 F\n0.344242 0.064639 0.549342 F\n0.386538 0.386538 0.250000 F\n0.613462 0.613462 0.750000 F\n0.745928 0.305453 0.250000 F\n0.254072 0.694547 0.750000 F\n0.305453 0.745928 0.250000 F\n0.694547 0.254072 0.750000 F\n0.064639 0.344242 0.549342 F\n0.935361 0.655758 0.450658 F\n0.344242 0.064639 0.950658 F\n0.655758 0.935361 0.049342 F\n",
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{
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"structure_string": "Li6 Mn4 Si4 O16\n1.0\n6.295820 0.000000 0.000000\n0.000000 5.125623 0.000000\n0.000000 0.017094 11.132362\nLi Mn Si O\n6 4 4 16\ndirect\n0.239599 0.236089 0.821582 Li\n0.760401 0.236089 0.321582 Li\n0.754889 0.742561 0.674772 Li\n0.505447 0.742838 0.908788 Li\n0.494553 0.742838 0.408788 Li\n0.245111 0.742561 0.174772 Li\n0.997595 0.741959 0.421449 Mn\n0.002405 0.741959 0.921449 Mn\n0.502276 0.249414 0.085325 Mn\n0.497724 0.249414 0.585325 Mn\n0.252768 0.742343 0.666511 Si\n0.747232 0.742343 0.166511 Si\n0.746679 0.229725 0.834114 Si\n0.253321 0.229725 0.334114 Si\n0.291880 0.342648 0.196275 O\n0.278619 0.419970 0.667889 O\n0.031458 0.349804 0.383472 O\n0.029558 0.811957 0.599854 O\n0.970442 0.811957 0.099854 O\n0.968542 0.349804 0.883472 O\n0.721381 0.419970 0.167889 O\n0.708120 0.342648 0.696275 O\n0.744494 0.845864 0.307685 O\n0.745865 0.910442 0.833539 O\n0.532164 0.852416 0.091818 O\n0.538719 0.334070 0.915631 O\n0.461281 0.334070 0.415631 O\n0.467836 0.852416 0.591818 O\n0.254135 0.910442 0.333539 O\n0.255506 0.845864 0.807685 O\n",
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{
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{
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"structure_string": "K6 H2 Pt2 S4 Cl4 O12\n1.0\n5.327604 -7.652115 0.000000\n5.327604 7.652115 0.000000\n0.000000 0.000000 7.149768\nK H Pt S Cl O\n6 2 2 4 4 12\ndirect\n0.420090 0.859939 0.101002 K\n0.859939 0.420090 0.101002 K\n0.579910 0.140061 0.601002 K\n0.140061 0.579910 0.601002 K\n0.876528 0.876528 0.282582 K\n0.123472 0.123472 0.782582 K\n0.515164 0.515164 0.533465 H\n0.484836 0.484836 0.033465 H\n0.754915 0.754915 0.749467 Pt\n0.245085 0.245085 0.249467 Pt\n0.543055 0.761449 0.598069 S\n0.761449 0.543055 0.598068 S\n0.456945 0.238551 0.098069 S\n0.238551 0.456945 0.098069 S\n0.770958 0.989758 0.904101 Cl\n0.989758 0.770958 0.904101 Cl\n0.229042 0.010242 0.404101 Cl\n0.010242 0.229042 0.404101 Cl\n0.442764 0.820131 0.711522 O\n0.820131 0.442764 0.711522 O\n0.557236 0.179869 0.211521 O\n0.179869 0.557236 0.211521 O\n0.596291 0.858216 0.427578 O\n0.858216 0.596291 0.427578 O\n0.403709 0.141784 0.927578 O\n0.141784 0.403709 0.927578 O\n0.442285 0.599192 0.536122 O\n0.599192 0.442285 0.536122 O\n0.557715 0.400808 0.036122 O\n0.400808 0.557715 0.036122 O\n",
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],
"chemical_system": "Cl-H-K-O-Pt-S",
"density": 3.101538582762971,
"density_atomic": 0.05146190808141958,
"volume": 582.9554542077221,
"volume_molar": 11.702132673495456,
"formula_full": "K6 H2 Pt2 S4 Cl4 O12",
"formula_reduced": "K3HPtS2(ClO3)2",
"formula_anonymous": "ABC2D2E3F6",
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"updated_at": "2021-11-28T01:34:51.816000Z",
"spacegroup": 36
},
{
"id": "mp-1216630",
"created_at": "2022-09-04T14:40:22.172416Z",
"structure_string": "U4 Si1 N3\n1.0\n-2.562349 2.562349 4.966897\n2.562349 -2.562349 4.966897\n2.562349 2.562349 -4.966897\nU Si N\n4 1 3\ndirect\n0.000000 0.500000 0.500000 U\n0.230684 0.230684 0.000000 U\n0.500000 0.000000 0.500000 U\n0.769316 0.769316 0.000000 U\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.250000 0.750000 0.500000 N\n",
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"elements": [
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],
"chemical_system": "N-Si-U",
"density": 13.012845974349847,
"density_atomic": 0.061329338195176206,
"volume": 130.4432794389624,
"volume_molar": 9.819347374718069,
"formula_full": "U4 Si1 N3",
"formula_reduced": "U4SiN3",
"formula_anonymous": "AB3C4",
"energy": -82.33478828,
"energy_per_atom": -10.291848535,
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"energy_uncorrected": -81.32278828,
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"updated_at": "2021-11-28T01:34:52.288000Z",
"spacegroup": 139
},
{
"id": "mp-1217590",
"created_at": "2022-09-04T14:40:22.174627Z",
"structure_string": "Tb1 Ce3 O8\n1.0\n-2.731782 2.731782 5.458556\n2.731782 -2.731782 5.458556\n2.731782 2.731782 -5.458556\nTb Ce O\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.750000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.750000 0.250000 0.500000 Ce\n0.622351 0.622351 0.496333 O\n0.873982 0.377649 0.000000 O\n0.126018 0.126018 0.503667 O\n0.377649 0.873982 0.000000 O\n0.377649 0.377649 0.503667 O\n0.622351 0.126018 0.000000 O\n0.873982 0.873982 0.496333 O\n0.126018 0.622351 0.000000 O\n",
"nsites": 12,
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"elements": [
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"Ce",
"O"
],
"chemical_system": "Ce-O-Tb",
"density": 7.207814557909648,
"density_atomic": 0.07364638032562215,
"volume": 162.9407982706396,
"volume_molar": 8.177103522771302,
"formula_full": "Tb1 Ce3 O8",
"formula_reduced": "TbCe3O8",
"formula_anonymous": "AB3C8",
"energy": -106.85243714,
"energy_per_atom": -8.904369761666667,
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"updated_at": "2021-11-28T01:34:51.642000Z",
"spacegroup": 139
}
]
}