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{
"id": "mp-1179735",
"created_at": "2022-09-04T14:43:07.911880Z",
"structure_string": "Rh4 N12 Cl24 O4\n1.0\n6.910900 0.000000 0.000000\n0.000000 11.803874 0.000000\n0.000000 0.000000 13.667397\nRh N Cl O\n4 12 24 4\ndirect\n0.250000 0.730334 0.595415 Rh\n0.250000 0.230334 0.904585 Rh\n0.750000 0.269666 0.404585 Rh\n0.750000 0.769666 0.095415 Rh\n0.250000 0.973205 0.031997 N\n0.250000 0.473205 0.468003 N\n0.750000 0.026795 0.968003 N\n0.750000 0.526795 0.531997 N\n0.250000 0.501705 0.797159 N\n0.250000 0.001705 0.702841 N\n0.750000 0.498295 0.202841 N\n0.750000 0.998295 0.297159 N\n0.250000 0.607770 0.129501 N\n0.250000 0.107770 0.370499 N\n0.750000 0.392230 0.870499 N\n0.750000 0.892230 0.629501 N\n0.250000 0.873967 0.741952 Cl\n0.250000 0.373967 0.758048 Cl\n0.750000 0.126033 0.258048 Cl\n0.750000 0.626033 0.241952 Cl\n0.250000 0.604737 0.455345 Cl\n0.250000 0.104737 0.044655 Cl\n0.750000 0.395263 0.544655 Cl\n0.750000 0.895263 0.955345 Cl\n0.012821 0.627455 0.673270 Cl\n0.487179 0.127455 0.826730 Cl\n0.512821 0.372545 0.326730 Cl\n0.987179 0.872545 0.173270 Cl\n0.987179 0.372545 0.326730 Cl\n0.512821 0.872545 0.173270 Cl\n0.487179 0.627455 0.673270 Cl\n0.012821 0.127455 0.826730 Cl\n0.012717 0.842040 0.514444 Cl\n0.487283 0.342040 0.985556 Cl\n0.512717 0.157960 0.485556 Cl\n0.987283 0.657960 0.014444 Cl\n0.987283 0.157960 0.485556 Cl\n0.512717 0.657960 0.014444 Cl\n0.487283 0.842040 0.514444 Cl\n0.012717 0.342040 0.985556 Cl\n0.250000 0.013081 0.354929 O\n0.250000 0.513081 0.145071 O\n0.750000 0.986919 0.645071 O\n0.750000 0.486919 0.854929 O\n",
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{
"id": "mp-1190669",
"created_at": "2022-09-04T14:40:15.600494Z",
"structure_string": "K4 Ti4 I12 O1\n1.0\n-6.937170 6.937170 4.107874\n6.937170 -6.937170 4.107874\n6.937170 6.937170 -4.107874\nK Ti I O\n4 4 12 1\ndirect\n0.818679 0.584278 0.402957 K\n0.181321 0.415722 0.597043 K\n0.415722 0.818679 0.234401 K\n0.584278 0.181321 0.765599 K\n0.141465 0.028556 0.170020 Ti\n0.858535 0.971444 0.829980 Ti\n0.971444 0.141465 0.112909 Ti\n0.028556 0.858535 0.887091 Ti\n0.062761 0.650589 0.713350 I\n0.937239 0.349411 0.286650 I\n0.349411 0.062761 0.412172 I\n0.650589 0.937239 0.587828 I\n0.873993 0.931618 0.289466 I\n0.642151 0.584527 0.710534 I\n0.584527 0.873993 0.942376 I\n0.931618 0.642151 0.057624 I\n0.126007 0.068382 0.710534 I\n0.357849 0.415473 0.289466 I\n0.415473 0.126007 0.057624 I\n0.068382 0.357849 0.942376 I\n0.000000 0.000000 0.000000 O\n",
"nsites": 21,
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{
"id": "mp-1219080",
"created_at": "2022-09-04T14:39:38.958741Z",
"structure_string": "Sm1 Be1 Cu4\n1.0\n2.561647 -4.436903 0.000000\n2.561647 4.436903 0.000000\n0.000000 0.000000 3.862197\nSm Be Cu\n1 1 4\ndirect\n0.333333 0.666667 0.000000 Sm\n0.666667 0.333333 0.000000 Be\n0.000000 0.000000 0.000000 Cu\n0.343498 0.171749 0.500000 Cu\n0.828251 0.171749 0.500000 Cu\n0.828251 0.656502 0.500000 Cu\n",
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{
"id": "mp-1214207",
"created_at": "2022-09-04T14:41:57.158067Z",
"structure_string": "C8 Cl24\n1.0\n6.649382 0.000000 0.000000\n0.000000 10.551708 0.000000\n0.000000 0.000000 11.889427\nC Cl\n8 24\ndirect\n0.786639 0.750000 0.611124 C\n0.213361 0.250000 0.388876 C\n0.286639 0.250000 0.888876 C\n0.713361 0.750000 0.111124 C\n0.020838 0.750000 0.640343 C\n0.979162 0.250000 0.359657 C\n0.520838 0.250000 0.859657 C\n0.479162 0.750000 0.140343 C\n0.081545 0.612630 0.719949 Cl\n0.918455 0.387370 0.280051 Cl\n0.581545 0.387370 0.780051 Cl\n0.918455 0.112630 0.280051 Cl\n0.418455 0.612630 0.219949 Cl\n0.081545 0.887370 0.719949 Cl\n0.418455 0.887370 0.219949 Cl\n0.581545 0.112630 0.780051 Cl\n0.726867 0.612460 0.531444 Cl\n0.273133 0.387540 0.468556 Cl\n0.226867 0.387540 0.968556 Cl\n0.273133 0.112460 0.468556 Cl\n0.773133 0.612460 0.031444 Cl\n0.726867 0.887540 0.531444 Cl\n0.773133 0.887540 0.031444 Cl\n0.226867 0.112460 0.968556 Cl\n0.162726 0.750000 0.513373 Cl\n0.837274 0.250000 0.486627 Cl\n0.662726 0.250000 0.986627 Cl\n0.337274 0.750000 0.013373 Cl\n0.644775 0.750000 0.737641 Cl\n0.355225 0.250000 0.262359 Cl\n0.144775 0.250000 0.762359 Cl\n0.855225 0.750000 0.237641 Cl\n",
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"formula_full": "C8 Cl24",
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{
"id": "mp-758302",
"created_at": "2022-09-04T14:45:12.935557Z",
"structure_string": "Li2 Ag2 F4\n1.0\n1.565309 -5.732172 0.000000\n1.565309 5.732172 0.000000\n0.000000 0.000000 5.727083\nLi Ag F\n2 2 4\ndirect\n0.893593 0.106407 0.250000 Li\n0.106407 0.893593 0.750000 Li\n0.630428 0.369572 0.250000 Ag\n0.369572 0.630428 0.750000 Ag\n0.697981 0.302019 0.750000 F\n0.302019 0.697981 0.250000 F\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
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"formula_full": "Li2 Ag2 F4",
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{
"id": "mp-558139",
"created_at": "2022-09-04T14:43:17.609366Z",
"structure_string": "Cu2 S2\n1.0\n1.671601 -2.895298 0.000000\n1.671601 2.895298 0.000000\n0.000000 0.000000 6.179820\nCu S\n2 2\ndirect\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.000000 0.000000 0.500000 S\n0.000000 0.000000 0.000000 S\n",
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{
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"created_at": "2022-09-04T14:47:03.710938Z",
"structure_string": "Lu2 Bi6\n1.0\n3.411532 -5.908947 0.000000\n3.411532 5.908947 0.000000\n0.000000 0.000000 5.960349\nLu Bi\n2 6\ndirect\n0.333333 0.666667 0.750000 Lu\n0.666667 0.333333 0.250000 Lu\n0.172917 0.345834 0.250000 Bi\n0.654166 0.827083 0.250000 Bi\n0.172917 0.827083 0.250000 Bi\n0.827083 0.654166 0.750000 Bi\n0.345834 0.172917 0.750000 Bi\n0.827083 0.172917 0.750000 Bi\n",
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{
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"structure_string": "Na2 Sb1 Au1 F6\n1.0\n0.000000 4.619286 4.619286\n4.619286 0.000000 4.619286\n4.619286 4.619286 0.000000\nNa Sb Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Au\n0.766000 0.234000 0.234000 F\n0.234000 0.234000 0.766000 F\n0.234000 0.766000 0.766000 F\n0.234000 0.766000 0.234000 F\n0.766000 0.234000 0.766000 F\n0.766000 0.766000 0.234000 F\n",
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{
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{
"id": "mp-23015",
"created_at": "2022-09-04T14:46:57.442392Z",
"structure_string": "Cs6 Mo4 Br18\n1.0\n3.956223 -6.852379 0.000000\n3.956223 6.852379 0.000000\n0.000000 0.000000 19.074806\nCs Mo Br\n6 4 18\ndirect\n0.666667 0.333333 0.930558 Cs\n0.333333 0.666667 0.430558 Cs\n0.666667 0.333333 0.569442 Cs\n0.333333 0.666667 0.069442 Cs\n0.000000 0.000000 0.750000 Cs\n0.000000 0.000000 0.250000 Cs\n0.333333 0.666667 0.674774 Mo\n0.666667 0.333333 0.174774 Mo\n0.666667 0.333333 0.325226 Mo\n0.333333 0.666667 0.825226 Mo\n0.820316 0.640633 0.096078 Br\n0.179684 0.820316 0.596078 Br\n0.640633 0.820316 0.596078 Br\n0.359367 0.179684 0.096078 Br\n0.820316 0.179684 0.096078 Br\n0.179684 0.359367 0.903922 Br\n0.179684 0.820316 0.903922 Br\n0.179684 0.359367 0.596078 Br\n0.640633 0.820316 0.903922 Br\n0.359367 0.179684 0.403922 Br\n0.820316 0.640633 0.403922 Br\n0.820316 0.179684 0.403922 Br\n0.505768 0.011536 0.250000 Br\n0.494232 0.505768 0.750000 Br\n0.011536 0.505768 0.750000 Br\n0.988464 0.494232 0.250000 Br\n0.505768 0.494232 0.250000 Br\n0.494232 0.988464 0.750000 Br\n",
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{
"id": "mp-684964",
"created_at": "2022-09-04T14:41:49.174502Z",
"structure_string": "Cu11 S20\n1.0\n3.205981 0.000000 1.850974\n1.068660 3.022628 1.850974\n2.554195 1.806089 69.614954\nCu S\n11 20\ndirect\n0.739097 0.739097 0.089135 Cu\n0.779090 0.779090 0.483136 Cu\n0.835238 0.835238 0.574714 Cu\n0.793549 0.793549 0.630968 Cu\n0.769684 0.769684 0.684547 Cu\n0.755001 0.755001 0.736750 Cu\n0.744068 0.744068 0.788390 Cu\n0.734379 0.734379 0.839843 Cu\n0.723004 0.723004 0.891549 Cu\n0.704187 0.704187 0.944372 Cu\n0.679943 0.679943 0.998009 Cu\n0.899717 0.899717 0.015042 S\n0.999800 0.999800 0.050030 S\n0.989956 0.989956 0.101507 S\n0.870600 0.870600 0.169410 S\n0.868084 0.868084 0.269787 S\n0.113981 0.113981 0.182903 S\n0.803055 0.803055 0.379542 S\n0.109305 0.109305 0.283604 S\n0.982030 0.982030 0.402695 S\n0.035187 0.035187 0.494722 S\n0.150987 0.150987 0.427352 S\n0.092559 0.092559 0.536116 S\n0.025560 0.025560 0.696166 S\n0.069741 0.069741 0.589539 S\n0.044354 0.044354 0.643347 S\n0.013649 0.013649 0.747953 S\n0.004133 0.004133 0.799380 S\n0.992737 0.992737 0.851090 S\n0.976159 0.976159 0.903576 S\n0.951164 0.951164 0.957325 S\n",
"nsites": 31,
"nelements": 2,
"elements": [
"Cu",
"S"
],
"chemical_system": "Cu-S",
"density": 3.407441988633388,
"density_atomic": 0.047461024133254086,
"volume": 653.167532014538,
"volume_molar": 12.688602637591464,
"formula_full": "Cu11 S20",
"formula_reduced": "Cu11S20",
"formula_anonymous": "A11B20",
"energy": -132.57147923,
"energy_per_atom": -4.27649933,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.51147923,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2306818,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.169000Z",
"spacegroup": 160
},
{
"id": "mp-865730",
"created_at": "2022-09-04T14:41:56.265037Z",
"structure_string": "Ti1 Zn1 Au2\n1.0\n0.000000 3.223485 3.223485\n3.223485 0.000000 3.223485\n3.223485 3.223485 0.000000\nTi Zn Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"Au"
],
"chemical_system": "Au-Ti-Zn",
"density": 12.572719029623071,
"density_atomic": 0.05971081992492503,
"volume": 66.98953397439924,
"volume_molar": 10.085510076015861,
"formula_full": "Ti1 Zn1 Au2",
"formula_reduced": "TiZnAu2",
"formula_anonymous": "ABC2",
"energy": -17.1056154,
"energy_per_atom": -4.27640385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.1056154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0071903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.377000Z",
"spacegroup": 225
}
]
}