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{
"id": "mp-22857",
"created_at": "2022-09-04T14:39:42.972727Z",
"structure_string": "Cr2 Cl4\n1.0\n3.488991 0.000000 0.000000\n0.000000 6.165321 0.000000\n0.000000 0.000000 6.929747\nCr Cl\n2 4\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.786348 0.136831 Cl\n0.500000 0.213652 0.863169 Cl\n0.000000 0.713652 0.636831 Cl\n0.000000 0.286348 0.363169 Cl\n",
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{
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"structure_string": "Cr2 Cl2 O2\n1.0\n3.248603 0.000000 0.000000\n0.000000 3.939942 0.000000\n0.000000 0.000000 8.506725\nCr Cl O\n2 2 2\ndirect\n0.249999 0.250000 0.101019 Cr\n0.750001 0.750001 0.898982 Cr\n0.249999 0.750001 0.697244 Cl\n0.750001 0.250000 0.302756 Cl\n0.750001 0.250000 0.951178 O\n0.249999 0.750001 0.048823 O\n",
"nsites": 6,
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"spacegroup": 59
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{
"id": "mp-1183702",
"created_at": "2022-09-04T14:48:20.014803Z",
"structure_string": "Cr2 Cl2\n1.0\n2.055440 -3.560126 0.000000\n2.055440 3.560126 0.000000\n0.000000 0.000000 6.930989\nCr Cl\n2 2\ndirect\n0.666667 0.333333 0.870685 Cr\n0.333333 0.666667 0.370685 Cr\n0.666667 0.333333 0.504315 Cl\n0.333333 0.666667 0.004315 Cl\n",
"nsites": 4,
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"elements": [
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"density": 2.8631167611283694,
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"volume": 101.4367621052108,
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"formula_full": "Cr2 Cl2",
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"updated_at": "2021-11-28T01:39:27.940000Z",
"spacegroup": 186
},
{
"id": "mp-1245844",
"created_at": "2022-09-04T14:45:38.847143Z",
"structure_string": "Cr2 Cd6 N6\n1.0\n6.923981 0.000015 0.000000\n-3.461883 5.996265 0.000000\n0.000000 0.000000 5.265439\nCr Cd N\n2 6 6\ndirect\n0.666626 0.333174 0.750000 Cr\n0.333374 0.666826 0.250000 Cr\n0.809130 0.618148 0.250000 Cd\n0.808926 0.190914 0.250000 Cd\n0.381885 0.191069 0.250000 Cd\n0.190870 0.381852 0.750000 Cd\n0.191074 0.809086 0.750000 Cd\n0.618115 0.808931 0.750000 Cd\n0.813371 0.626525 0.750000 N\n0.813214 0.186626 0.750000 N\n0.373525 0.186804 0.750000 N\n0.186629 0.373475 0.250000 N\n0.186786 0.813374 0.250000 N\n0.626475 0.813196 0.250000 N\n",
"nsites": 14,
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"elements": [
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"density": 6.5514220968708505,
"density_atomic": 0.06404072225853509,
"volume": 218.61090109948185,
"volume_molar": 9.403611557796562,
"formula_full": "Cr2 Cd6 N6",
"formula_reduced": "Cr(CdN)3",
"formula_anonymous": "AB3C3",
"energy": -73.47014933999999,
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"updated_at": "2021-11-28T01:37:06.879000Z",
"spacegroup": 194
},
{
"id": "mp-18781",
"created_at": "2022-09-04T14:39:16.613363Z",
"structure_string": "Cr2 Cd2 O8\n1.0\n2.875569 -4.475080 0.000000\n2.875569 4.475080 0.000000\n0.000000 0.000000 7.113416\nCr Cd O\n2 2 8\ndirect\n0.642907 0.357093 0.250000 Cr\n0.357093 0.642907 0.750000 Cr\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.709106 0.778070 0.750000 O\n0.290894 0.221930 0.250000 O\n0.778070 0.709106 0.250000 O\n0.221930 0.290894 0.750000 O\n0.252068 0.747932 0.938588 O\n0.747932 0.252068 0.438588 O\n0.747932 0.252068 0.061412 O\n0.252068 0.747932 0.561412 O\n",
"nsites": 12,
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"elements": [
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"O"
],
"chemical_system": "Cd-Cr-O",
"density": 4.143347223210554,
"density_atomic": 0.06554633999480373,
"volume": 183.0765836956162,
"volume_molar": 9.187607973957682,
"formula_full": "Cr2 Cd2 O8",
"formula_reduced": "CrCdO4",
"formula_anonymous": "ABC4",
"energy": -80.38544956,
"energy_per_atom": -6.698787463333333,
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"updated_at": "2021-11-28T01:34:44.119000Z",
"spacegroup": 63
},
{
"id": "mp-1226286",
"created_at": "2022-09-04T14:48:14.077239Z",
"structure_string": "Cr2 Cd2 In2 S8\n1.0\n-3.739049 3.790950 5.360371\n3.739049 -3.790950 5.360371\n3.739049 3.790950 -5.360371\nCr Cd In S\n2 2 2 8\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.376480 0.626480 0.750000 Cd\n0.623520 0.373520 0.250000 Cd\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.226965 0.739877 0.012912 S\n0.226965 0.214053 0.487088 S\n0.215376 0.753641 0.461735 S\n0.791906 0.753641 0.038265 S\n0.773035 0.260123 0.987088 S\n0.773035 0.785947 0.512912 S\n0.784624 0.246359 0.538265 S\n0.208094 0.246359 0.961735 S\n",
"nsites": 14,
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"elements": [
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"Cd",
"In",
"S"
],
"chemical_system": "Cd-Cr-In-S",
"density": 4.452734216492502,
"density_atomic": 0.04606424764855695,
"volume": 303.9233400013769,
"volume_molar": 13.073350955268786,
"formula_full": "Cr2 Cd2 In2 S8",
"formula_reduced": "CrCdInS4",
"formula_anonymous": "ABCD4",
"energy": -72.46661603,
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"updated_at": "2021-11-28T01:38:40.585000Z",
"spacegroup": 74
},
{
"id": "mp-24597",
"created_at": "2022-09-04T14:47:02.853418Z",
"structure_string": "Cr2 Cd1 H14 N4 O8\n1.0\n6.227838 0.000000 0.000000\n-3.007031 6.360974 0.000000\n-0.450440 -2.875564 7.321866\nCr Cd H N O\n2 1 14 4 8\ndirect\n0.324041 0.669809 0.777630 Cr\n0.675959 0.330191 0.222370 Cr\n0.000000 0.000000 0.000000 Cd\n0.771992 0.887846 0.651266 H\n0.228008 0.112154 0.348734 H\n0.025391 0.128008 0.689796 H\n0.974609 0.871992 0.310204 H\n0.034274 0.885480 0.640268 H\n0.965726 0.114520 0.359732 H\n0.411807 0.808640 0.237355 H\n0.588193 0.191360 0.762645 H\n0.349969 0.712314 0.409501 H\n0.650031 0.287686 0.590499 H\n0.153573 0.559567 0.200206 H\n0.846427 0.440433 0.799794 H\n0.423301 0.567007 0.223085 H\n0.576699 0.432993 0.776915 H\n0.954448 0.976730 0.710035 N\n0.045552 0.023270 0.289965 N\n0.335711 0.663994 0.268039 N\n0.664289 0.336006 0.731961 N\n0.575630 0.713460 0.907394 O\n0.424370 0.286540 0.092606 O\n0.129868 0.709957 0.906705 O\n0.870132 0.290043 0.093295 O\n0.400257 0.841417 0.658899 O\n0.599743 0.158583 0.341101 O\n0.188903 0.405181 0.635730 O\n0.811097 0.594819 0.364270 O\n",
"nsites": 29,
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"elements": [
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"O"
],
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"density": 2.3731709478551424,
"density_atomic": 0.09998049761267969,
"volume": 290.05656795533065,
"volume_molar": 6.023315450308643,
"formula_full": "Cr2 Cd1 H14 N4 O8",
"formula_reduced": "Cr2CdH14(NO2)4",
"formula_anonymous": "AB2C4D8E14",
"energy": -169.61892688999998,
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{
"id": "mp-697556",
"created_at": "2022-09-04T14:43:20.435845Z",
"structure_string": "Cr2 Cd1 H14 N4 O8\n1.0\n3.081168 6.320426 0.000000\n-3.081168 6.320426 0.000000\n0.000000 2.538227 7.238458\nCr Cd H N O\n2 1 14 4 8\ndirect\n0.659030 0.659030 0.779584 Cr\n0.340970 0.340970 0.220416 Cr\n0.000000 0.000000 0.000000 Cd\n0.924185 0.924185 0.693416 H\n0.075815 0.075815 0.306585 H\n0.911052 0.179664 0.641298 H\n0.179664 0.911052 0.641298 H\n0.088948 0.820336 0.358702 H\n0.820336 0.088948 0.358702 H\n0.400621 0.400621 0.771476 H\n0.599379 0.599379 0.228524 H\n0.353344 0.353344 0.591398 H\n0.646656 0.646656 0.408602 H\n0.144586 0.413170 0.790717 H\n0.413170 0.144586 0.790717 H\n0.855414 0.586830 0.209283 H\n0.586830 0.855414 0.209283 H\n0.002710 0.002710 0.706892 N\n0.997290 0.997290 0.293108 N\n0.328582 0.328582 0.735410 N\n0.671418 0.671418 0.264590 N\n0.864390 0.419147 0.911710 O\n0.419147 0.864390 0.911710 O\n0.135610 0.580853 0.088290 O\n0.580853 0.135610 0.088290 O\n0.568649 0.568649 0.661785 O\n0.431351 0.431351 0.338215 O\n0.788369 0.788369 0.632747 O\n0.211631 0.211631 0.367253 O\n",
"nsites": 29,
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"elements": [
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"volume": 281.9277232842476,
"volume_molar": 5.8545118405657535,
"formula_full": "Cr2 Cd1 H14 N4 O8",
"formula_reduced": "Cr2CdH14(NO2)4",
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"energy": -169.61263394,
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"spacegroup": 12
},
{
"id": "mp-1247362",
"created_at": "2022-09-04T14:43:16.030334Z",
"structure_string": "Cr2 C2 N4\n1.0\n3.225094 0.000000 0.000000\n-1.612548 2.793066 0.000000\n0.000000 0.000000 9.558504\nCr C N\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666618 0.333238 0.250000 C\n0.333382 0.666762 0.750000 C\n0.666642 0.333283 0.120015 N\n0.333358 0.666717 0.879985 N\n0.333358 0.666717 0.620015 N\n0.666642 0.333283 0.379985 N\n",
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"density_atomic": 0.09291300050700685,
"volume": 86.10205198783453,
"volume_molar": 6.481483459944717,
"formula_full": "Cr2 C2 N4",
"formula_reduced": "CrCN2",
"formula_anonymous": "ABC2",
"energy": -72.32491397,
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"spacegroup": 194
},
{
"id": "mp-1204712",
"created_at": "2022-09-04T14:40:04.737859Z",
"structure_string": "Cr2 C12 N24 Cl6 O18\n1.0\n6.660924 -9.654651 0.000000\n6.660924 9.654651 0.000000\n-7.332971 0.000000 9.154656\nCr C N Cl O\n2 12 24 6 18\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.029446 0.837857 0.765273 C\n0.765273 0.029446 0.837857 C\n0.837857 0.765273 0.029446 C\n0.970554 0.162143 0.234727 C\n0.234727 0.970554 0.162143 C\n0.162143 0.234727 0.970554 C\n0.519171 0.329198 0.264359 C\n0.264359 0.519171 0.329198 C\n0.329198 0.264359 0.519171 C\n0.480829 0.670802 0.735641 C\n0.735641 0.480829 0.670802 C\n0.670802 0.735641 0.480829 C\n0.063549 0.774266 0.674445 N\n0.674445 0.063549 0.774266 N\n0.774266 0.674445 0.063549 N\n0.936451 0.225734 0.325555 N\n0.325555 0.936451 0.225734 N\n0.225734 0.325555 0.936451 N\n0.050449 0.894540 0.687446 N\n0.687446 0.050449 0.894540 N\n0.894540 0.687446 0.050449 N\n0.949551 0.105460 0.312554 N\n0.312554 0.949551 0.105460 N\n0.105460 0.312554 0.949551 N\n0.543535 0.260627 0.165718 N\n0.165718 0.543535 0.260627 N\n0.260627 0.165718 0.543535 N\n0.456465 0.739373 0.834282 N\n0.834282 0.456465 0.739373 N\n0.739373 0.834282 0.456465 N\n0.531678 0.381670 0.181311 N\n0.181311 0.531678 0.381670 N\n0.381670 0.181311 0.531678 N\n0.468322 0.618330 0.818689 N\n0.818689 0.468322 0.618330 N\n0.618330 0.818689 0.468322 N\n0.831588 0.165212 0.557480 Cl\n0.557480 0.831588 0.165212 Cl\n0.165212 0.557480 0.831588 Cl\n0.168412 0.834788 0.442520 Cl\n0.442520 0.168412 0.834788 Cl\n0.834788 0.442520 0.168412 Cl\n0.998298 0.837897 0.856703 O\n0.856703 0.998298 0.837897 O\n0.837897 0.856703 0.998298 O\n0.001702 0.162103 0.143297 O\n0.143297 0.001702 0.162103 O\n0.162103 0.143297 0.001702 O\n0.496742 0.333646 0.361629 O\n0.361629 0.496742 0.333646 O\n0.333646 0.361629 0.496742 O\n0.503258 0.666354 0.638371 O\n0.638371 0.503258 0.666354 O\n0.666354 0.638371 0.503258 O\n0.914160 0.581049 0.325342 O\n0.325342 0.914160 0.581049 O\n0.581049 0.325342 0.914160 O\n0.085840 0.418951 0.674658 O\n0.674658 0.085840 0.418951 O\n0.418951 0.674658 0.085840 O\n",
"nsites": 62,
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"elements": [
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"density": 1.5301400740326498,
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"volume": 1177.4516514474326,
"volume_molar": 11.43674126308209,
"formula_full": "Cr2 C12 N24 Cl6 O18",
"formula_reduced": "CrC6N12(ClO3)3",
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"energy": -421.09663634,
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{
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"created_at": "2022-09-04T14:39:13.331719Z",
"structure_string": "Cr2 C12 N18\n1.0\n7.557542 0.940998 0.000000\n11.122964 7.670758 0.000000\n0.000000 0.000000 11.161587\nCr C N\n2 12 18\ndirect\n0.000000 0.275770 0.250000 Cr\n0.000000 0.724230 0.750000 Cr\n0.679307 0.783506 0.250000 C\n0.679307 0.537187 0.750000 C\n0.320693 0.216494 0.750000 C\n0.320693 0.462813 0.250000 C\n0.678824 0.307359 0.908593 C\n0.678824 0.013817 0.091407 C\n0.678824 0.307359 0.591407 C\n0.678824 0.013817 0.408593 C\n0.321176 0.692641 0.091407 C\n0.321176 0.986183 0.908593 C\n0.321176 0.692641 0.408593 C\n0.321176 0.986183 0.591407 C\n0.000000 0.576499 0.250000 N\n0.000000 0.423501 0.750000 N\n0.378813 0.972244 0.250000 N\n0.378813 0.648944 0.750000 N\n0.621187 0.027756 0.750000 N\n0.621187 0.351056 0.250000 N\n0.000000 0.122242 0.955794 N\n0.000000 0.877758 0.044206 N\n0.000000 0.122242 0.544206 N\n0.000000 0.877758 0.455794 N\n0.376978 0.478458 0.869899 N\n0.376978 0.144564 0.130101 N\n0.376978 0.478458 0.630101 N\n0.376978 0.144564 0.369899 N\n0.623022 0.521542 0.130101 N\n0.623022 0.855436 0.869899 N\n0.623022 0.521542 0.369899 N\n0.623022 0.855436 0.630101 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"C",
"N"
],
"chemical_system": "C-Cr-N",
"density": 1.5666057946957561,
"density_atomic": 0.060350538831906234,
"volume": 530.2355309391568,
"volume_molar": 9.978603135215428,
"formula_full": "Cr2 C12 N18",
"formula_reduced": "Cr(C2N3)3",
"formula_anonymous": "AB6C9",
"energy": -275.22124068,
"energy_per_atom": -8.60066377125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.72324068,
"band_gap": 0.9792,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.640000Z",
"spacegroup": 63
},
{
"id": "mp-1226378",
"created_at": "2022-09-04T14:39:31.995054Z",
"structure_string": "Cr2 C1\n1.0\n1.416545 -2.453527 0.000000\n1.416545 2.453527 0.000000\n0.000000 0.000000 4.258797\nCr C\n2 1\ndirect\n0.666667 0.333333 0.247532 Cr\n0.333333 0.666667 0.752468 Cr\n0.000000 0.000000 0.500000 C\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cr",
"C"
],
"chemical_system": "C-Cr",
"density": 6.506984792202324,
"density_atomic": 0.10134051395791895,
"volume": 29.603165435353255,
"volume_molar": 5.9424809731087995,
"formula_full": "Cr2 C1",
"formula_reduced": "Cr2C",
"formula_anonymous": "AB2",
"energy": -28.64521373,
"energy_per_atom": -9.548404576666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.64521373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.019000Z",
"spacegroup": 164
}
]
}