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{
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{
"id": "mp-757291",
"created_at": "2022-09-04T14:45:18.179399Z",
"structure_string": "Cr2 Co1 Ni3 P6 O24\n1.0\n7.154967 -4.295684 0.000000\n7.154967 4.295684 0.000000\n4.575934 0.000000 6.979060\nCr Co Ni P O\n2 1 3 6 24\ndirect\n0.000551 0.000551 0.000551 Cr\n0.500274 0.500274 0.500274 Cr\n0.860284 0.860284 0.860284 Co\n0.357749 0.357749 0.357749 Ni\n0.141983 0.141983 0.141983 Ni\n0.641816 0.641816 0.641816 Ni\n0.458728 0.750214 0.044872 P\n0.750214 0.044872 0.458728 P\n0.044872 0.458728 0.750214 P\n0.950415 0.547096 0.248060 P\n0.248060 0.950415 0.547096 P\n0.547096 0.248060 0.950415 P\n0.666885 0.897823 0.498421 O\n0.897823 0.498421 0.666885 O\n0.498421 0.666885 0.897823 O\n0.253739 0.904409 0.054510 O\n0.615861 0.824673 0.002339 O\n0.439639 0.602697 0.252082 O\n0.904409 0.054510 0.253739 O\n0.602697 0.252082 0.439639 O\n0.990831 0.396071 0.171439 O\n0.252082 0.439639 0.602697 O\n0.937204 0.754750 0.087349 O\n0.171439 0.990831 0.396071 O\n0.824673 0.002339 0.615861 O\n0.054510 0.253739 0.904409 O\n0.744507 0.567861 0.397712 O\n0.002339 0.615861 0.824673 O\n0.397712 0.744507 0.567861 O\n0.087349 0.937204 0.754750 O\n0.567861 0.397712 0.744507 O\n0.396071 0.171439 0.990831 O\n0.754750 0.087349 0.937204 O\n0.513796 0.322016 0.101320 O\n0.101320 0.513796 0.322016 O\n0.322016 0.101320 0.513796 O\n",
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},
{
"id": "mp-1199663",
"created_at": "2022-09-04T14:47:23.437162Z",
"structure_string": "Cr8 Co4 H80 N24 Cl4 O32\n1.0\n9.508567 0.000000 0.000000\n0.000000 10.209025 0.000000\n0.000000 6.198049 15.038582\nCr Co H N Cl O\n8 4 80 24 4 32\ndirect\n0.929194 0.916478 0.244091 Cr\n0.429194 0.083522 0.255909 Cr\n0.070806 0.083522 0.755909 Cr\n0.570806 0.916478 0.744091 Cr\n0.746474 0.761668 0.417448 Cr\n0.246474 0.238332 0.082552 Cr\n0.253526 0.238332 0.582552 Cr\n0.753526 0.761668 0.917448 Cr\n0.251463 0.711093 0.060415 Co\n0.751463 0.288907 0.439585 Co\n0.748537 0.288907 0.939585 Co\n0.248537 0.711093 0.560415 Co\n0.501215 0.600603 0.114808 H\n0.001215 0.399397 0.385192 H\n0.498785 0.399397 0.885192 H\n0.998785 0.600603 0.614808 H\n0.401957 0.488205 0.090373 H\n0.901957 0.511795 0.409627 H\n0.598043 0.511795 0.909627 H\n0.098043 0.488205 0.590373 H\n0.375449 0.512289 0.184817 H\n0.875449 0.487711 0.315183 H\n0.624551 0.487711 0.815183 H\n0.124551 0.512289 0.684817 H\n0.258199 0.547741 0.972643 H\n0.758199 0.452259 0.527357 H\n0.741801 0.452259 0.027357 H\n0.241801 0.547741 0.472643 H\n0.315423 0.706788 0.907821 H\n0.815423 0.293212 0.592179 H\n0.684577 0.293212 0.092179 H\n0.184577 0.706788 0.407821 H\n0.145586 0.678731 0.925350 H\n0.645586 0.321269 0.574650 H\n0.854414 0.321269 0.074650 H\n0.354414 0.678731 0.425350 H\n0.140320 0.517473 0.188801 H\n0.640320 0.482527 0.311199 H\n0.859680 0.482527 0.811199 H\n0.359680 0.517473 0.688801 H\n0.098846 0.490751 0.096879 H\n0.598846 0.509249 0.403121 H\n0.901154 0.509249 0.903121 H\n0.401154 0.490751 0.596879 H\n0.008722 0.606774 0.124500 H\n0.508722 0.393226 0.375500 H\n0.991278 0.393226 0.875500 H\n0.491278 0.606774 0.624500 H\n0.353781 0.814547 0.168687 H\n0.853781 0.185453 0.331313 H\n0.646219 0.185453 0.831313 H\n0.146219 0.814547 0.668687 H\n0.251531 0.678133 0.222881 H\n0.751531 0.321867 0.277119 H\n0.748469 0.321867 0.777119 H\n0.248469 0.678133 0.722881 H\n0.179969 0.834611 0.164537 H\n0.679969 0.165389 0.335463 H\n0.820031 0.165389 0.835463 H\n0.320031 0.834611 0.664537 H\n0.033898 0.855124 0.057594 H\n0.533898 0.144876 0.442406 H\n0.966102 0.144876 0.942406 H\n0.466102 0.855124 0.557594 H\n0.037960 0.827151 0.963427 H\n0.537960 0.172849 0.536573 H\n0.962040 0.172849 0.036573 H\n0.462040 0.827151 0.463427 H\n0.134518 0.954054 0.974384 H\n0.634518 0.045946 0.525616 H\n0.865482 0.045946 0.025616 H\n0.365482 0.954054 0.474384 H\n0.450012 0.825899 0.954769 H\n0.950012 0.174101 0.545231 H\n0.549988 0.174101 0.045231 H\n0.049988 0.825899 0.454769 H\n0.470035 0.851836 0.049235 H\n0.970035 0.148164 0.450765 H\n0.529965 0.148164 0.950765 H\n0.029965 0.851836 0.549235 H\n0.360732 0.952731 0.970444 H\n0.860732 0.047269 0.529556 H\n0.639268 0.047269 0.029556 H\n0.139268 0.952731 0.470444 H\n0.657438 0.757207 0.156606 H\n0.157438 0.242793 0.343394 H\n0.342562 0.242793 0.843394 H\n0.842562 0.757207 0.656606 H\n0.594796 0.859462 0.198363 H\n0.094796 0.140538 0.301637 H\n0.405204 0.140538 0.801637 H\n0.905204 0.859462 0.698363 H\n0.399407 0.563897 0.118090 N\n0.899407 0.436103 0.381910 N\n0.600593 0.436103 0.881910 N\n0.100593 0.563897 0.618090 N\n0.242062 0.654540 0.955815 N\n0.742062 0.345460 0.544185 N\n0.757938 0.345460 0.044185 N\n0.257938 0.654540 0.455815 N\n0.108177 0.567646 0.123264 N\n0.608177 0.432354 0.376736 N\n0.891823 0.432354 0.876736 N\n0.391823 0.567646 0.623264 N\n0.260065 0.766940 0.164774 N\n0.760065 0.233060 0.335226 N\n0.739935 0.233060 0.835226 N\n0.239935 0.766940 0.664774 N\n0.099292 0.852123 0.007522 N\n0.599292 0.147877 0.492478 N\n0.900708 0.147877 0.992478 N\n0.400708 0.852123 0.507522 N\n0.397712 0.851228 0.001959 N\n0.897712 0.148772 0.498041 N\n0.602288 0.148772 0.998041 N\n0.102288 0.851228 0.501959 N\n0.257654 0.444675 0.318126 Cl\n0.757654 0.555325 0.181874 Cl\n0.742346 0.555325 0.681874 Cl\n0.242346 0.444675 0.818126 Cl\n0.772029 0.827330 0.299799 O\n0.272029 0.172670 0.200201 O\n0.227971 0.172670 0.700201 O\n0.727971 0.827330 0.799799 O\n0.956122 0.874128 0.157497 O\n0.456122 0.125872 0.342503 O\n0.043878 0.125872 0.842503 O\n0.543878 0.874128 0.657497 O\n0.060450 0.862588 0.313845 O\n0.560450 0.137412 0.186155 O\n0.939550 0.137412 0.686155 O\n0.439550 0.862588 0.813845 O\n0.909324 0.086939 0.212630 O\n0.409324 0.913061 0.287370 O\n0.090676 0.913061 0.787370 O\n0.590676 0.086939 0.712630 O\n0.876234 0.651851 0.464021 O\n0.376234 0.348149 0.035979 O\n0.123766 0.348149 0.535979 O\n0.623766 0.651851 0.964021 O\n0.596267 0.675420 0.439127 O\n0.096267 0.324580 0.060873 O\n0.403733 0.324580 0.560873 O\n0.903733 0.675420 0.939127 O\n0.745340 0.893031 0.450910 O\n0.245340 0.106969 0.049090 O\n0.254660 0.106969 0.549090 O\n0.754660 0.893031 0.950910 O\n0.590634 0.836879 0.144942 O\n0.090634 0.163121 0.355058 O\n0.409366 0.163121 0.855058 O\n0.909366 0.836879 0.644942 O\n",
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"elements": [
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],
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"formula_full": "Cr8 Co4 H80 N24 Cl4 O32",
"formula_reduced": "Cr2CoH20N6ClO8",
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"updated_at": "2021-11-28T01:38:06.089000Z",
"spacegroup": 14
},
{
"id": "mp-542727",
"created_at": "2022-09-04T14:41:22.009529Z",
"structure_string": "Cr2 Co21 B6\n1.0\n0.000000 5.194173 5.194173\n5.194173 0.000000 5.194173\n5.194173 5.194173 0.000000\nCr Co B\n2 21 6\ndirect\n0.750000 0.750000 0.750000 Cr\n0.250000 0.250000 0.250000 Cr\n0.000000 0.000000 0.000000 Co\n0.620507 0.620507 0.138480 Co\n0.620507 0.138480 0.620507 Co\n0.138480 0.620507 0.620507 Co\n0.620507 0.620507 0.620507 Co\n0.379493 0.379493 0.861520 Co\n0.379493 0.861520 0.379493 Co\n0.861520 0.379493 0.379493 Co\n0.379493 0.379493 0.379493 Co\n0.000000 0.000000 0.338742 Co\n0.661258 0.000000 0.338742 Co\n0.000000 0.661258 0.338742 Co\n0.661258 0.338742 0.000000 Co\n0.000000 0.338742 0.000000 Co\n0.000000 0.338742 0.661258 Co\n0.338742 0.661258 0.000000 Co\n0.338742 0.000000 0.661258 Co\n0.338742 0.000000 0.000000 Co\n0.000000 0.000000 0.661258 Co\n0.000000 0.661258 0.000000 Co\n0.661258 0.000000 0.000000 Co\n0.724768 0.724768 0.275232 B\n0.275232 0.724768 0.275232 B\n0.724768 0.275232 0.275232 B\n0.275232 0.275232 0.724768 B\n0.724768 0.275232 0.724768 B\n0.275232 0.724768 0.724768 B\n",
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{
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{
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{
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"structure_string": "Cr4 C6 N12\n1.0\n9.524782 -2.764319 0.000000\n9.524782 2.764319 0.000000\n8.722510 0.000000 4.720248\nCr C N\n4 6 12\ndirect\n0.334961 0.334961 0.334961 Cr\n0.834961 0.834961 0.834961 Cr\n0.665039 0.665039 0.665039 Cr\n0.165039 0.165039 0.165039 Cr\n0.932603 0.567397 0.250000 C\n0.250000 0.932603 0.567397 C\n0.567397 0.250000 0.932603 C\n0.750000 0.067397 0.432603 C\n0.432603 0.750000 0.067397 C\n0.067397 0.432603 0.750000 C\n0.842090 0.079759 0.456796 N\n0.456796 0.842090 0.079759 N\n0.079759 0.456796 0.842090 N\n0.956796 0.579759 0.342090 N\n0.342090 0.956796 0.579759 N\n0.579759 0.342090 0.956796 N\n0.157910 0.920241 0.543204 N\n0.543204 0.157910 0.920241 N\n0.920241 0.543204 0.157910 N\n0.043204 0.420241 0.657910 N\n0.657910 0.043204 0.420241 N\n0.420241 0.657910 0.043204 N\n",
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{
"id": "mp-1226382",
"created_at": "2022-09-04T14:40:23.209539Z",
"structure_string": "Cr4 Cd2 Se2 S6\n1.0\n-3.695170 3.705081 5.234858\n3.695170 -3.705081 5.234858\n3.695170 3.705081 -5.234858\nCr Cd Se S\n4 2 2 6\ndirect\n0.620490 0.371078 0.750588 Cr\n0.620490 0.869903 0.249412 Cr\n0.616402 0.374492 0.241911 Cr\n0.132581 0.374492 0.758089 Cr\n0.246612 0.746612 0.500000 Cd\n0.014756 0.014756 0.000000 Cd\n0.861493 0.138354 0.276861 Se\n0.861493 0.584632 0.723139 Se\n0.856758 0.143006 0.713752 S\n0.429253 0.143006 0.286248 S\n0.388751 0.608783 0.220032 S\n0.388751 0.168718 0.779968 S\n0.390792 0.606085 0.784707 S\n0.821378 0.606085 0.215293 S\n",
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],
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"density": 4.53605581044868,
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"formula_full": "Cr4 Cd2 Se2 S6",
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{
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"created_at": "2022-09-04T14:41:12.292180Z",
"structure_string": "Cr4 Cd2 Se8\n1.0\n0.000000 5.439243 5.439243\n5.439243 0.000000 5.439243\n5.439243 5.439243 0.000000\nCr Cd Se\n4 2 8\ndirect\n0.625000 0.625000 0.625000 Cr\n0.125000 0.625000 0.625000 Cr\n0.625000 0.125000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Cd\n0.859299 0.859299 0.422102 Se\n0.390701 0.827898 0.390701 Se\n0.859299 0.422102 0.859299 Se\n0.390701 0.390701 0.827898 Se\n0.827898 0.390701 0.390701 Se\n0.390701 0.390701 0.390701 Se\n0.422102 0.859299 0.859299 Se\n0.859299 0.859299 0.859299 Se\n",
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"nelements": 3,
"elements": [
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"Cd",
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],
"chemical_system": "Cd-Cr-Se",
"density": 5.492168266931191,
"density_atomic": 0.043499338788633345,
"volume": 321.8439725722518,
"volume_molar": 13.844212182769141,
"formula_full": "Cr4 Cd2 Se8",
"formula_reduced": "Cr2CdSe4",
"formula_anonymous": "AB2C4",
"energy": -80.08394738999999,
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"updated_at": "2021-11-28T01:35:15.135000Z",
"spacegroup": 227
},
{
"id": "mp-1226388",
"created_at": "2022-09-04T14:44:00.661556Z",
"structure_string": "Cr4 Cd2 Se6 S2\n1.0\n-3.788389 3.810371 5.374114\n3.788389 -3.810371 5.374114\n3.788389 3.810371 -5.374114\nCr Cd Se S\n4 2 6 2\ndirect\n0.629716 0.379223 0.749507 Cr\n0.629716 0.880208 0.250493 Cr\n0.633745 0.375018 0.258727 Cr\n0.116290 0.375018 0.741273 Cr\n0.251991 0.751991 0.500000 Cd\n0.989020 0.989020 0.000000 Cd\n0.860770 0.138828 0.721942 Se\n0.416886 0.138828 0.278058 Se\n0.392738 0.609328 0.216590 Se\n0.392738 0.176148 0.783410 Se\n0.390411 0.611252 0.779159 Se\n0.832093 0.611252 0.220841 Se\n0.856943 0.142539 0.285596 S\n0.856943 0.571347 0.714404 S\n",
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"elements": [
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"S"
],
"chemical_system": "Cd-Cr-S-Se",
"density": 5.194500832462983,
"density_atomic": 0.04511690914128817,
"volume": 310.3049447859467,
"volume_molar": 13.34785754303571,
"formula_full": "Cr4 Cd2 Se6 S2",
"formula_reduced": "Cr2CdSe3S",
"formula_anonymous": "ABC2D3",
"energy": -81.79680809999999,
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"energy_uncorrected": -77.9588081,
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"updated_at": "2021-11-28T01:36:09.986000Z",
"spacegroup": 44
},
{
"id": "mp-4338",
"created_at": "2022-09-04T14:48:07.329210Z",
"structure_string": "Cr4 Cd2 S8\n1.0\n0.000000 5.162654 5.162654\n5.162654 0.000000 5.162654\n5.162654 5.162654 0.000000\nCr Cd S\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Cr\n0.125000 0.625000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.358808 0.358808 0.358808 S\n0.326424 0.891192 0.891192 S\n0.891192 0.891192 0.326424 S\n0.891192 0.326424 0.891192 S\n0.358808 0.358808 0.923576 S\n0.358808 0.923576 0.358808 S\n0.891192 0.891192 0.891192 S\n0.923576 0.358808 0.358808 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Cd",
"S"
],
"chemical_system": "Cd-Cr-S",
"density": 4.159345091027656,
"density_atomic": 0.050872019790240926,
"volume": 275.2003961652354,
"volume_molar": 11.837825163677227,
"formula_full": "Cr4 Cd2 S8",
"formula_reduced": "Cr2CdS4",
"formula_anonymous": "AB2C4",
"energy": -87.39732375,
"energy_per_atom": -6.242665982142857,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -83.37332375,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.337000Z",
"spacegroup": 227
},
{
"id": "mp-19262",
"created_at": "2022-09-04T14:43:50.795725Z",
"structure_string": "Cr4 Cd2 O8\n1.0\n5.372310 0.000000 3.101705\n1.790770 5.065063 3.101705\n0.000000 0.000000 6.203410\nCr Cd O\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.125000 0.125000 0.125000 Cd\n0.875000 0.875000 0.875000 Cd\n0.731544 0.731544 0.731544 O\n0.268456 0.268456 0.694632 O\n0.268456 0.694632 0.268456 O\n0.694632 0.268456 0.268456 O\n0.731544 0.305368 0.731544 O\n0.305368 0.731544 0.731544 O\n0.268456 0.268456 0.268456 O\n0.731544 0.731544 0.305368 O\n",
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"elements": [
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"Cd",
"O"
],
"chemical_system": "Cd-Cr-O",
"density": 5.516732667310763,
"density_atomic": 0.08293763237666107,
"volume": 168.80153916643087,
"volume_molar": 7.261047352606427,
"formula_full": "Cr4 Cd2 O8",
"formula_reduced": "Cr2CdO4",
"formula_anonymous": "AB2C4",
"energy": -110.09762273,
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"updated_at": "2021-11-28T01:36:27.889000Z",
"spacegroup": 227
},
{
"id": "mp-1246421",
"created_at": "2022-09-04T14:44:09.291130Z",
"structure_string": "Cr4 Cd2 N4\n1.0\n7.531504 0.000000 0.000000\n0.000000 7.531504 0.000000\n0.000000 0.000000 7.531504\nCr Cd N\n4 2 4\ndirect\n0.206993 0.206993 0.793007 Cr\n0.206993 0.793007 0.206993 Cr\n0.793007 0.206993 0.206993 Cr\n0.793007 0.793007 0.793007 Cr\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.329528 0.329528 0.670472 N\n0.329528 0.670472 0.329528 N\n0.670472 0.329528 0.329528 N\n0.670472 0.670472 0.670472 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Cd",
"N"
],
"chemical_system": "Cd-Cr-N",
"density": 1.9000483757494888,
"density_atomic": 0.023407491090063088,
"volume": 427.2136625631435,
"volume_molar": 25.727408105503926,
"formula_full": "Cr4 Cd2 N4",
"formula_reduced": "Cr2CdN2",
"formula_anonymous": "AB2C2",
"energy": -59.05677702,
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"energy_uncorrected": -57.61277702,
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"updated_at": "2021-11-28T01:36:26.022000Z",
"spacegroup": 215
}
]
}