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{
"id": "mp-1204986",
"created_at": "2022-09-04T14:40:18.879159Z",
"structure_string": "Cr4 H40 N8 Cl20 O4\n1.0\n7.222901 0.000000 0.000000\n0.000000 9.916152 0.000000\n0.000000 0.000000 14.047872\nCr H N Cl O\n4 40 8 20 4\ndirect\n0.808225 0.750000 0.111874 Cr\n0.691775 0.750000 0.611874 Cr\n0.191775 0.250000 0.888126 Cr\n0.308225 0.250000 0.388126 Cr\n0.039350 0.831457 0.969413 H\n0.460650 0.668543 0.469413 H\n0.960650 0.331457 0.030587 H\n0.539350 0.168543 0.530587 H\n0.960650 0.168543 0.030587 H\n0.539350 0.331457 0.530587 H\n0.039350 0.668543 0.969413 H\n0.460650 0.831457 0.469413 H\n0.216409 0.547598 0.163409 H\n0.283591 0.952402 0.663409 H\n0.783591 0.047598 0.836591 H\n0.716409 0.452402 0.336591 H\n0.783591 0.452402 0.836591 H\n0.716409 0.047598 0.336591 H\n0.216409 0.952402 0.163409 H\n0.283591 0.547598 0.663409 H\n0.330334 0.481663 0.068487 H\n0.169666 0.018337 0.568487 H\n0.669666 0.981663 0.931513 H\n0.830334 0.518337 0.431513 H\n0.669666 0.518337 0.931513 H\n0.830334 0.981663 0.431513 H\n0.330334 0.018337 0.068487 H\n0.169666 0.481663 0.568487 H\n0.353278 0.410574 0.176721 H\n0.146722 0.089426 0.676721 H\n0.646722 0.910574 0.823279 H\n0.853278 0.589426 0.323279 H\n0.646722 0.589426 0.823279 H\n0.853278 0.910574 0.323279 H\n0.353278 0.089426 0.176721 H\n0.146722 0.410574 0.676721 H\n0.446901 0.563589 0.155139 H\n0.053099 0.936411 0.655139 H\n0.553099 0.063589 0.844861 H\n0.946901 0.436411 0.344861 H\n0.553099 0.436411 0.844861 H\n0.946901 0.063589 0.344861 H\n0.446901 0.936411 0.155139 H\n0.053099 0.563589 0.655139 H\n0.336750 0.500501 0.140975 N\n0.163250 0.999499 0.640975 N\n0.663250 0.000501 0.859025 N\n0.836750 0.499499 0.359025 N\n0.663250 0.499499 0.859025 N\n0.836750 0.000501 0.359025 N\n0.336750 0.999499 0.140975 N\n0.163250 0.500501 0.640975 N\n0.819460 0.510406 0.104437 Cl\n0.680540 0.989594 0.604437 Cl\n0.180540 0.010406 0.895563 Cl\n0.319460 0.489594 0.395563 Cl\n0.180540 0.489594 0.895563 Cl\n0.319460 0.010406 0.395563 Cl\n0.819460 0.989594 0.104437 Cl\n0.680540 0.510406 0.604437 Cl\n0.065913 0.750000 0.218157 Cl\n0.434087 0.750000 0.718157 Cl\n0.934087 0.250000 0.781843 Cl\n0.565913 0.250000 0.281843 Cl\n0.607119 0.750000 0.243812 Cl\n0.892881 0.750000 0.743812 Cl\n0.392881 0.250000 0.756188 Cl\n0.107119 0.250000 0.256188 Cl\n0.549368 0.750000 0.008209 Cl\n0.950632 0.750000 0.508209 Cl\n0.450632 0.250000 0.991791 Cl\n0.049368 0.250000 0.491791 Cl\n0.982885 0.750000 0.996631 O\n0.517115 0.750000 0.496631 O\n0.017115 0.250000 0.003369 O\n0.482884 0.250000 0.503369 O\n",
"nsites": 76,
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"elements": [
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"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-H-N-O",
"density": 1.8705614712397831,
"density_atomic": 0.07553499648484742,
"volume": 1006.1561334056045,
"volume_molar": 7.972649818297222,
"formula_full": "Cr4 H40 N8 Cl20 O4",
"formula_reduced": "CrH10N2Cl5O",
"formula_anonymous": "ABC2D5E10",
"energy": -375.9976114,
"energy_per_atom": -4.947336992105263,
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"updated_at": "2021-11-28T01:34:51.306000Z",
"spacegroup": 62
},
{
"id": "mp-1016240",
"created_at": "2022-09-04T14:45:09.409341Z",
"structure_string": "Mg3 C1\n1.0\n3.895058 0.000000 0.000000\n0.000000 3.895058 0.000000\n0.000000 0.000000 4.969680\nMg C\n3 1\ndirect\n0.500000 0.000000 0.827897 Mg\n0.500000 0.500000 0.301464 Mg\n0.000000 0.500000 0.827897 Mg\n0.000000 0.000000 0.038341 C\n",
"nsites": 4,
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"elements": [
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"density": 1.8703890422916327,
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"volume": 75.39738493953561,
"volume_molar": 11.35134162604469,
"formula_full": "Mg3 C1",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:36:52.284000Z",
"spacegroup": 99
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{
"id": "mp-571213",
"created_at": "2022-09-04T14:48:13.407285Z",
"structure_string": "P8 N8 Cl16\n1.0\n11.403646 0.000000 0.000000\n0.000000 11.403646 0.000000\n0.000000 0.000000 6.329300\nP N Cl\n8 8 16\ndirect\n0.540850 0.331359 0.057109 P\n0.168641 0.040850 0.557109 P\n0.959150 0.168641 0.442891 P\n0.831359 0.959150 0.557109 P\n0.040850 0.831359 0.442891 P\n0.459150 0.668641 0.057109 P\n0.668641 0.540850 0.942891 P\n0.331359 0.459150 0.942891 P\n0.092426 0.130879 0.424825 N\n0.407574 0.369121 0.075175 N\n0.907574 0.869121 0.424825 N\n0.130879 0.907574 0.575175 N\n0.869121 0.092426 0.575175 N\n0.592426 0.630879 0.075175 N\n0.630879 0.407574 0.924825 N\n0.369121 0.592426 0.924825 N\n0.403728 0.694025 0.356689 Cl\n0.550535 0.168809 0.932382 Cl\n0.596272 0.305975 0.356689 Cl\n0.050535 0.668809 0.567618 Cl\n0.694025 0.596272 0.643311 Cl\n0.831191 0.550535 0.067618 Cl\n0.449465 0.831191 0.932382 Cl\n0.805975 0.903728 0.856689 Cl\n0.331191 0.050535 0.432382 Cl\n0.096272 0.805975 0.143311 Cl\n0.668809 0.949465 0.432382 Cl\n0.949465 0.331191 0.567618 Cl\n0.168809 0.449465 0.067618 Cl\n0.194025 0.096272 0.856689 Cl\n0.305975 0.403728 0.643311 Cl\n0.903728 0.194025 0.143311 Cl\n",
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"elements": [
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"N",
"Cl"
],
"chemical_system": "Cl-N-P",
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"volume": 823.0820592512249,
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"formula_full": "P8 N8 Cl16",
"formula_reduced": "PNCl2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:35.004000Z",
"spacegroup": 86
},
{
"id": "mp-1214217",
"created_at": "2022-09-04T14:42:28.907364Z",
"structure_string": "C12 Cl24\n1.0\n6.434659 0.000000 0.000000\n0.000000 11.333190 0.000000\n0.000000 4.964973 12.113442\nC Cl\n12 24\ndirect\n0.170888 0.678747 0.510252 C\n0.829112 0.321253 0.489748 C\n0.670888 0.321253 0.989748 C\n0.329112 0.678747 0.010252 C\n0.962807 0.749466 0.505303 C\n0.037193 0.250534 0.494697 C\n0.462807 0.250534 0.994697 C\n0.537193 0.749466 0.005303 C\n0.329632 0.824299 0.983249 C\n0.670368 0.175701 0.016751 C\n0.829632 0.175701 0.516751 C\n0.170368 0.824299 0.483249 C\n0.828273 0.724726 0.627531 Cl\n0.171727 0.275274 0.372469 Cl\n0.328273 0.275274 0.872469 Cl\n0.671727 0.724726 0.127531 Cl\n0.270815 0.928267 0.849037 Cl\n0.729185 0.071733 0.150963 Cl\n0.770815 0.071733 0.650963 Cl\n0.229185 0.928267 0.349037 Cl\n0.262822 0.575907 0.638476 Cl\n0.737178 0.424093 0.361524 Cl\n0.762822 0.424093 0.861524 Cl\n0.237178 0.575907 0.138476 Cl\n0.205859 0.228837 0.604656 Cl\n0.794141 0.771163 0.395344 Cl\n0.705859 0.771163 0.895344 Cl\n0.294141 0.228837 0.104656 Cl\n0.270589 0.624996 0.905103 Cl\n0.729411 0.375004 0.094897 Cl\n0.770589 0.375004 0.594897 Cl\n0.229411 0.624996 0.405103 Cl\n0.260690 0.880000 0.582217 Cl\n0.739310 0.120000 0.417783 Cl\n0.760690 0.120000 0.917783 Cl\n0.239310 0.880000 0.082217 Cl\n",
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"elements": [
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"density": 1.8703680798572058,
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"formula_full": "C12 Cl24",
"formula_reduced": "CCl2",
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"energy": -168.87940098,
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"spacegroup": 14
},
{
"id": "mp-1211175",
"created_at": "2022-09-04T14:41:06.824674Z",
"structure_string": "Mg2 Si6 H2 O24\n1.0\n0.000000 -6.873925 0.000000\n-7.168034 0.000000 4.569296\n0.663166 0.000000 -11.290125\nMg Si H O\n2 6 2 24\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.750000 0.826417 0.706843 Si\n0.250000 0.173583 0.293157 Si\n0.750000 0.680368 0.255634 Si\n0.250000 0.319632 0.744366 Si\n0.750000 0.651971 0.973595 Si\n0.250000 0.348029 0.026405 Si\n0.750000 0.083638 0.359826 H\n0.250000 0.916362 0.640174 H\n0.915445 0.876595 0.341263 O\n0.084555 0.123405 0.658737 O\n0.415445 0.123405 0.658737 O\n0.584555 0.876595 0.341263 O\n0.946490 0.772321 0.998248 O\n0.053510 0.227679 0.001752 O\n0.446490 0.227679 0.001752 O\n0.553510 0.772321 0.998248 O\n0.967951 0.728360 0.655081 O\n0.032049 0.271640 0.344919 O\n0.467951 0.271640 0.344919 O\n0.532049 0.728360 0.655081 O\n0.750000 0.953715 0.883871 O\n0.250000 0.046285 0.116129 O\n0.750000 0.911846 0.607934 O\n0.250000 0.088154 0.392066 O\n0.750000 0.583351 0.083743 O\n0.250000 0.416649 0.916257 O\n0.750000 0.540223 0.304631 O\n0.250000 0.459777 0.695369 O\n0.750000 0.465945 0.799888 O\n0.250000 0.534055 0.200112 O\n0.750000 0.015290 0.409230 O\n0.250000 0.984710 0.590770 O\n",
"nsites": 34,
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"chemical_system": "H-Mg-O-Si",
"density": 1.8703637747024833,
"density_atomic": 0.06349637698952217,
"volume": 535.463621894687,
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"formula_full": "Mg2 Si6 H2 O24",
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"energy": -214.91070306,
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{
"id": "mp-1222792",
"created_at": "2022-09-04T14:42:15.975445Z",
"structure_string": "Li2 C12 N18 Cl2\n1.0\n4.066190 -7.029085 0.000000\n4.066190 7.029085 0.000000\n0.000000 0.000000 7.471185\nLi C N Cl\n2 12 18 2\ndirect\n0.163376 0.163376 0.275200 Li\n0.836624 0.836624 0.775200 Li\n0.672689 0.504602 0.267852 C\n0.515408 0.171926 0.267139 C\n0.848138 0.345074 0.267447 C\n0.504602 0.672689 0.267852 C\n0.171926 0.515408 0.267139 C\n0.345074 0.848138 0.267447 C\n0.327311 0.495398 0.767852 C\n0.484592 0.828074 0.767139 C\n0.151862 0.654926 0.767447 C\n0.495398 0.327311 0.767852 C\n0.828074 0.484592 0.767139 C\n0.654926 0.151862 0.767447 C\n0.671189 0.671189 0.277384 N\n0.344702 0.012768 0.266116 N\n0.012768 0.344701 0.266116 N\n0.328811 0.328811 0.777384 N\n0.655299 0.987232 0.766116 N\n0.987232 0.655299 0.766116 N\n0.510801 0.336951 0.263692 N\n0.682703 0.176603 0.270398 N\n0.841076 0.508758 0.268575 N\n0.336951 0.510801 0.263692 N\n0.176603 0.682703 0.270398 N\n0.508758 0.841076 0.268575 N\n0.489199 0.663049 0.763692 N\n0.317297 0.823397 0.770398 N\n0.158924 0.491242 0.768575 N\n0.663049 0.489199 0.763692 N\n0.823397 0.317297 0.770398 N\n0.491242 0.158924 0.768575 N\n0.916835 0.916835 0.085876 Cl\n0.083165 0.083165 0.585876 Cl\n",
"nsites": 34,
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"elements": [
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"formula_full": "Li2 C12 N18 Cl2",
"formula_reduced": "LiC6N9Cl",
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"spacegroup": 36
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{
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"structure_string": "Cu2 S4 N4 O28\n1.0\n11.227264 0.000000 0.000000\n0.000000 6.823280 0.000000\n0.000000 0.224606 8.802555\nCu S N O\n2 4 4 28\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.607601 0.236967 0.057152 S\n0.107601 0.763033 0.442848 S\n0.392399 0.763033 0.942848 S\n0.892399 0.236967 0.557152 S\n0.846559 0.778446 0.183765 N\n0.346559 0.221554 0.316235 N\n0.153441 0.221554 0.816235 N\n0.653441 0.778446 0.683765 N\n0.844794 0.372395 0.073550 O\n0.344794 0.627605 0.426450 O\n0.155206 0.627605 0.926450 O\n0.655206 0.372395 0.573550 O\n0.597323 0.324387 0.908042 O\n0.097323 0.675613 0.591958 O\n0.402677 0.675613 0.091958 O\n0.902677 0.324387 0.408042 O\n0.592792 0.354198 0.188796 O\n0.092792 0.645802 0.311204 O\n0.407208 0.645802 0.811204 O\n0.907208 0.354198 0.688796 O\n0.629698 0.030242 0.075666 O\n0.129698 0.969758 0.424334 O\n0.370302 0.969758 0.924334 O\n0.870302 0.030242 0.575666 O\n0.776855 0.758035 0.287555 O\n0.276855 0.241965 0.212445 O\n0.223145 0.241965 0.712445 O\n0.723145 0.758035 0.787555 O\n0.606822 0.953688 0.658774 O\n0.106822 0.046312 0.841226 O\n0.393178 0.046312 0.341226 O\n0.893178 0.953688 0.158774 O\n0.438330 0.682662 0.486555 O\n0.938330 0.317338 0.013445 O\n0.561670 0.317338 0.513445 O\n0.061670 0.682662 0.986555 O\n",
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"formula_full": "Cu2 S4 N4 O28",
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},
{
"id": "mp-551740",
"created_at": "2022-09-04T14:48:27.696319Z",
"structure_string": "Li4 C1 O4\n1.0\n-3.247200 3.247200 2.184981\n3.247200 -3.247200 2.184981\n3.247200 3.247200 -2.184981\nLi C O\n4 1 4\ndirect\n0.195227 0.195227 0.658686 Li\n0.463459 0.804773 0.000000 Li\n0.804773 0.463459 0.000000 Li\n0.536541 0.536541 0.341314 Li\n0.000000 0.000000 0.000000 C\n0.066730 0.315800 0.000000 O\n0.933270 0.933270 0.249070 O\n0.684200 0.684200 0.750930 O\n0.315800 0.066730 0.000000 O\n",
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"volume": 92.15644915420415,
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"formula_full": "Li4 C1 O4",
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"spacegroup": 121
},
{
"id": "mp-557272",
"created_at": "2022-09-04T14:42:17.897597Z",
"structure_string": "Al4 S8 N8 Cl16\n1.0\n16.688942 0.000000 0.000000\n0.000000 7.032298 0.000000\n0.000000 2.007563 7.898119\nAl S N Cl\n4 8 8 16\ndirect\n0.350021 0.600569 0.355009 Al\n0.850021 0.399431 0.144991 Al\n0.649979 0.399431 0.644991 Al\n0.149979 0.600569 0.855009 Al\n0.397918 0.146143 0.077955 S\n0.446112 0.030016 0.757169 S\n0.946112 0.969984 0.742831 S\n0.897918 0.853857 0.422045 S\n0.053888 0.030016 0.257169 S\n0.553888 0.969984 0.242831 S\n0.602082 0.853857 0.922045 S\n0.102082 0.146143 0.577955 S\n0.901876 0.888147 0.605195 N\n0.528967 0.926054 0.801999 N\n0.598124 0.888147 0.105195 N\n0.401876 0.111853 0.894805 N\n0.471033 0.073946 0.198001 N\n0.098124 0.111853 0.394805 N\n0.971033 0.926054 0.301999 N\n0.028967 0.073946 0.698001 N\n0.921150 0.393322 0.371700 Cl\n0.421150 0.606678 0.128300 Cl\n0.261832 0.828785 0.278720 Cl\n0.197874 0.310743 0.944650 Cl\n0.426961 0.674544 0.543501 Cl\n0.802126 0.689257 0.055350 Cl\n0.078850 0.606678 0.628300 Cl\n0.573039 0.325456 0.456499 Cl\n0.738168 0.171215 0.721280 Cl\n0.578850 0.393322 0.871700 Cl\n0.926961 0.325456 0.956499 Cl\n0.238168 0.828785 0.778720 Cl\n0.073039 0.674544 0.043501 Cl\n0.697874 0.689257 0.555350 Cl\n0.302126 0.310743 0.444650 Cl\n0.761832 0.171215 0.221280 Cl\n",
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"elements": [
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"volume_molar": 15.505941671024095,
"formula_full": "Al4 S8 N8 Cl16",
"formula_reduced": "AlS2(NCl2)2",
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"updated_at": "2021-11-28T01:35:43.361000Z",
"spacegroup": 14
}
]
}