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{
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{
"id": "mp-861505",
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"structure_string": "Pr2 Mg1 Tl1\n1.0\n0.000000 3.924852 3.924852\n3.924852 0.000000 3.924852\n3.924852 3.924852 0.000000\nPr Mg Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Tl\n",
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"formula_full": "Pr2 Mg1 Tl1",
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{
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"structure_string": "Fe2 Ni2 P12\n1.0\n3.876350 5.471631 0.000000\n-3.876350 5.471631 0.000000\n0.000000 5.468423 5.481689\nFe Ni P\n2 2 12\ndirect\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.654161 0.654161 0.198068 P\n0.345839 0.345839 0.801932 P\n0.647540 0.647540 0.496314 P\n0.352460 0.352460 0.503686 P\n0.860236 0.151622 0.343411 P\n0.139764 0.848378 0.656589 P\n0.151622 0.860236 0.343411 P\n0.848378 0.139764 0.656589 P\n0.494748 0.796184 0.859940 P\n0.505252 0.203816 0.140060 P\n0.203816 0.505252 0.140060 P\n0.796184 0.494748 0.859940 P\n",
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"density": 4.290099242081207,
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"volume": 232.53277405643712,
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"formula_full": "Fe2 Ni2 P12",
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"updated_at": "2021-11-28T01:34:33.219000Z",
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},
{
"id": "mp-7118",
"created_at": "2022-09-04T14:39:05.208113Z",
"structure_string": "Rb8 Sn2 O8\n1.0\n6.910742 0.000000 0.000000\n2.755021 6.344170 0.000000\n1.852337 2.717859 9.743654\nRb Sn O\n8 2 8\ndirect\n0.745559 0.595075 0.163807 Rb\n0.254441 0.404925 0.836193 Rb\n0.758005 0.236404 0.973438 Rb\n0.241995 0.763596 0.026562 Rb\n0.273065 0.511156 0.439718 Rb\n0.726935 0.488844 0.560282 Rb\n0.778973 0.039301 0.382159 Rb\n0.221027 0.960699 0.617841 Rb\n0.726135 0.844649 0.752783 Sn\n0.273865 0.155351 0.247217 Sn\n0.870202 0.840382 0.905992 O\n0.129798 0.159618 0.094008 O\n0.039441 0.297451 0.373915 O\n0.960559 0.702549 0.626085 O\n0.456964 0.336044 0.189508 O\n0.543036 0.663956 0.810492 O\n0.450780 0.852174 0.350363 O\n0.549220 0.147826 0.649637 O\n",
"nsites": 18,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "O-Rb-Sn",
"density": 4.078199651427183,
"density_atomic": 0.042135791841165136,
"volume": 427.19026303938244,
"volume_molar": 14.292221640692146,
"formula_full": "Rb8 Sn2 O8",
"formula_reduced": "Rb4SnO4",
"formula_anonymous": "AB4C4",
"energy": -87.32086235999999,
"energy_per_atom": -4.85115902,
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"spacegroup": 2
},
{
"id": "mp-699455",
"created_at": "2022-09-04T14:39:05.271750Z",
"structure_string": "Al6 P6 H18 C6 N2 O28\n1.0\n6.319435 6.580156 0.000000\n-6.319435 6.580156 0.000000\n0.000000 0.891977 8.735771\nAl P H C N O\n6 6 18 6 2 28\ndirect\n0.601742 0.562238 0.707547 Al\n0.562238 0.601742 0.207547 Al\n0.081744 0.815830 0.918589 Al\n0.815830 0.081744 0.418589 Al\n0.109760 0.326011 0.908343 Al\n0.326011 0.109760 0.408343 Al\n0.840318 0.561783 0.958179 P\n0.561783 0.840318 0.458179 P\n0.330226 0.578500 0.957421 P\n0.578500 0.330226 0.457421 P\n0.053789 0.080560 0.675923 P\n0.080560 0.053789 0.175923 P\n0.691673 0.923359 0.844845 H\n0.923359 0.691673 0.344845 H\n0.503724 0.877826 0.894987 H\n0.877826 0.503724 0.394987 H\n0.952176 0.401271 0.609290 H\n0.401271 0.952176 0.109290 H\n0.783326 0.144437 0.934441 H\n0.633120 0.271935 0.907609 H\n0.220467 0.686668 0.596448 H\n0.144437 0.783326 0.434441 H\n0.271935 0.633120 0.407609 H\n0.686668 0.220467 0.096448 H\n0.545252 0.032098 0.764762 H\n0.032098 0.545252 0.264762 H\n0.377570 0.328156 0.806865 H\n0.328156 0.377570 0.306865 H\n0.305577 0.200184 0.727466 H\n0.200184 0.305577 0.227466 H\n0.579213 0.967871 0.867924 C\n0.967871 0.579213 0.367924 C\n0.675612 0.181411 0.983485 C\n0.181411 0.675612 0.483485 C\n0.044210 0.474818 0.612344 C\n0.474818 0.044210 0.112344 C\n0.574803 0.060709 0.996319 N\n0.060709 0.574803 0.496319 N\n0.935428 0.697827 0.953785 O\n0.697827 0.935428 0.453785 O\n0.931487 0.419417 0.974842 O\n0.758781 0.569703 0.808295 O\n0.419417 0.931487 0.474842 O\n0.569703 0.758781 0.308295 O\n0.572423 0.724233 0.594991 O\n0.724233 0.572423 0.094991 O\n0.621620 0.409968 0.596122 O\n0.925026 0.094768 0.570769 O\n0.252253 0.718782 0.889877 O\n0.448081 0.521193 0.835855 O\n0.053350 0.921449 0.749870 O\n0.409968 0.621620 0.096122 O\n0.094768 0.925026 0.070769 O\n0.718782 0.252253 0.389877 O\n0.521193 0.448081 0.335855 O\n0.921449 0.053350 0.249870 O\n0.456389 0.224029 0.506270 O\n0.224029 0.456389 0.006270 O\n0.310111 0.246297 0.826147 O\n0.246297 0.310111 0.326147 O\n0.202881 0.109647 0.587885 O\n0.109647 0.202881 0.087885 O\n0.024777 0.190181 0.799453 O\n0.190181 0.024777 0.299453 O\n0.127457 0.462730 0.722787 O\n0.462730 0.127457 0.222787 O\n",
"nsites": 66,
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"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 2.0889063883921675,
"density_atomic": 0.0908444203120957,
"volume": 726.5168270462535,
"volume_molar": 6.629070601486537,
"formula_full": "Al6 P6 H18 C6 N2 O28",
"formula_reduced": "Al3P3H9C3NO14",
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"energy": -455.56969937,
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"updated_at": "2021-11-28T01:34:38.252000Z",
"spacegroup": 9
},
{
"id": "mp-554323",
"created_at": "2022-09-04T14:39:05.322424Z",
"structure_string": "Ni12 B28 Br4 O52\n1.0\n8.595689 0.000000 0.000000\n0.000000 8.612079 0.000000\n0.000000 0.000000 12.174647\nNi B Br O\n12 28 4 52\ndirect\n0.972299 0.013132 0.506545 Ni\n0.250487 0.742281 0.231795 Ni\n0.527263 0.012984 0.504626 Ni\n0.027701 0.986868 0.006545 Ni\n0.027701 0.513132 0.506545 Ni\n0.749513 0.257719 0.731795 Ni\n0.749513 0.242281 0.231795 Ni\n0.472737 0.987016 0.004626 Ni\n0.472737 0.512984 0.504626 Ni\n0.527263 0.487016 0.004626 Ni\n0.972299 0.486868 0.006545 Ni\n0.250487 0.757719 0.731795 Ni\n0.750103 0.953932 0.853896 B\n0.501734 0.499074 0.253241 B\n0.501734 0.000926 0.753241 B\n0.596811 0.753478 0.173023 B\n0.996809 0.002904 0.753604 B\n0.096016 0.248041 0.673950 B\n0.249897 0.046068 0.353896 B\n0.996809 0.497096 0.253604 B\n0.498266 0.500926 0.753241 B\n0.754036 0.744177 0.501157 B\n0.249257 0.405832 0.326542 B\n0.403189 0.246522 0.673023 B\n0.249897 0.453932 0.853896 B\n0.403189 0.253478 0.173023 B\n0.903984 0.748041 0.673950 B\n0.903984 0.751959 0.173950 B\n0.249257 0.094168 0.826542 B\n0.096016 0.251959 0.173950 B\n0.754036 0.755823 0.001157 B\n0.003191 0.997096 0.253604 B\n0.750743 0.905832 0.326542 B\n0.750743 0.594168 0.826542 B\n0.596811 0.746522 0.673023 B\n0.003191 0.502904 0.753604 B\n0.245964 0.255823 0.001157 B\n0.245964 0.244177 0.501157 B\n0.750103 0.546068 0.353896 B\n0.498266 0.999074 0.253241 B\n0.250861 0.779501 0.017141 Br\n0.749139 0.279501 0.017141 Br\n0.749139 0.220499 0.517141 Br\n0.250861 0.720499 0.517141 Br\n0.027305 0.669414 0.733342 O\n0.827311 0.858507 0.428113 O\n0.827311 0.641493 0.928113 O\n0.910511 0.962906 0.857452 O\n0.172689 0.358507 0.428113 O\n0.089489 0.462906 0.857452 O\n0.668944 0.458941 0.277667 O\n0.940763 0.587543 0.158900 O\n0.329227 0.118317 0.438427 O\n0.668944 0.041059 0.777667 O\n0.670773 0.618317 0.438427 O\n0.749733 0.732698 0.743096 O\n0.591138 0.549293 0.848544 O\n0.837954 0.032150 0.273919 O\n0.363123 0.177306 0.069875 O\n0.027305 0.830586 0.233342 O\n0.636877 0.677306 0.069875 O\n0.542903 0.587457 0.654443 O\n0.479898 0.834298 0.733632 O\n0.520102 0.165702 0.233632 O\n0.331056 0.541059 0.777667 O\n0.162046 0.967850 0.773919 O\n0.972695 0.169414 0.733342 O\n0.408862 0.049293 0.848544 O\n0.457097 0.087457 0.654443 O\n0.250267 0.267302 0.243096 O\n0.670773 0.881683 0.938427 O\n0.591138 0.950707 0.348544 O\n0.479898 0.665702 0.233632 O\n0.363123 0.322694 0.569875 O\n0.059237 0.087543 0.158900 O\n0.059237 0.412457 0.658900 O\n0.837954 0.467850 0.773919 O\n0.089489 0.037094 0.357452 O\n0.875165 0.828112 0.068830 O\n0.636877 0.822694 0.569875 O\n0.408862 0.450707 0.348544 O\n0.972695 0.330586 0.233342 O\n0.542903 0.912543 0.154443 O\n0.457097 0.412543 0.154443 O\n0.124835 0.171888 0.568830 O\n0.875165 0.671888 0.568830 O\n0.172689 0.141493 0.928113 O\n0.940763 0.912457 0.658900 O\n0.331056 0.958941 0.277667 O\n0.124835 0.328112 0.068830 O\n0.910511 0.537094 0.357452 O\n0.250267 0.232698 0.743096 O\n0.749733 0.767302 0.243096 O\n0.329227 0.381683 0.938427 O\n0.520102 0.334298 0.733632 O\n0.162046 0.532150 0.273919 O\n",
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"volume": 901.2495830127597,
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"formula_full": "Ni12 B28 Br4 O52",
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"spacegroup": 29
},
{
"id": "mp-1221464",
"created_at": "2022-09-04T14:39:05.342729Z",
"structure_string": "Na2 Ca5 Ti1 Si4 O16 F2\n1.0\n-5.809622 0.000000 0.000000\n-0.005923 -7.440916 0.000000\n1.939382 1.875309 9.406853\nNa Ca Ti Si O F\n2 5 1 4 16 2\ndirect\n0.998457 0.499684 0.000865 Na\n0.778504 0.593326 0.366081 Na\n0.509030 0.763871 0.012528 Ca\n0.497338 0.235523 0.990636 Ca\n0.792899 0.088560 0.360701 Ca\n0.208325 0.909164 0.638770 Ca\n0.210567 0.410045 0.634895 Ca\n0.001829 0.999927 0.996769 Ti\n0.250864 0.352556 0.283059 Si\n0.749198 0.646965 0.716213 Si\n0.249967 0.786225 0.278339 Si\n0.746814 0.214474 0.721130 Si\n0.751427 0.031754 0.105632 O\n0.248437 0.967782 0.896000 O\n0.527901 0.845053 0.320753 O\n0.466823 0.163605 0.674068 O\n0.522809 0.326336 0.355906 O\n0.473622 0.664431 0.645887 O\n0.216977 0.559716 0.245008 O\n0.785605 0.441002 0.757908 O\n0.164450 0.828331 0.116234 O\n0.832326 0.168581 0.882278 O\n0.090086 0.870694 0.389450 O\n0.919609 0.139690 0.613881 O\n0.192703 0.221645 0.123101 O\n0.806312 0.780957 0.876053 O\n0.075184 0.327698 0.387763 O\n0.941606 0.665926 0.620554 O\n0.683669 0.518543 0.104912 F\n0.306661 0.477936 0.884623 F\n",
"nsites": 30,
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"F"
],
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"density": 2.860746400602591,
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"volume": 406.64799507665884,
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"formula_full": "Na2 Ca5 Ti1 Si4 O16 F2",
"formula_reduced": "Na2Ca5TiSi4(O8F)2",
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"energy": -222.22477457,
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"spacegroup": 1
},
{
"id": "mp-761124",
"created_at": "2022-09-04T14:39:05.383059Z",
"structure_string": "K2 Li2 Mn2 P2 C2 O14\n1.0\n0.141714 0.000243 5.394190\n0.000908 6.317385 0.000260\n-9.992684 -0.001432 -0.021475\nK Li Mn P C O\n2 2 2 2 2 14\ndirect\n0.234752 0.424288 0.757125 K\n0.765265 0.924329 0.242881 K\n0.230035 0.913996 0.883761 Li\n0.770071 0.413965 0.116257 Li\n0.773746 0.783020 0.637818 Mn\n0.225635 0.282796 0.362230 Mn\n0.706231 0.277602 0.558443 P\n0.293704 0.777505 0.441565 P\n0.733750 0.733915 0.902810 C\n0.266372 0.233857 0.097202 C\n0.229091 0.177191 0.976115 O\n0.927946 0.768677 0.825935 O\n0.519208 0.758443 0.845108 O\n0.767093 0.088616 0.654530 O\n0.763083 0.472375 0.650950 O\n0.148052 0.773472 0.570016 O\n0.419775 0.278542 0.526551 O\n0.580240 0.778649 0.473398 O\n0.851964 0.273373 0.430003 O\n0.236959 0.972251 0.348967 O\n0.233127 0.588456 0.345502 O\n0.480868 0.258376 0.154894 O\n0.072040 0.268409 0.174072 O\n0.770991 0.677081 0.023847 O\n",
"nsites": 24,
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"elements": [
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"formula_full": "K2 Li2 Mn2 P2 C2 O14",
"formula_reduced": "KLiMnPCO7",
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{
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{
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{
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"created_at": "2022-09-04T14:39:05.178145Z",
"structure_string": "Na4 Mo4 O10\n1.0\n-2.834443 2.895967 7.414822\n2.834443 -2.895967 7.414822\n2.834443 2.895967 -7.414822\nNa Mo O\n4 4 10\ndirect\n0.926389 0.394423 0.528281 Na\n0.073611 0.601891 0.468034 Na\n0.366142 0.894423 0.468034 Na\n0.633858 0.101891 0.528281 Na\n0.000000 0.021269 0.021269 Mo\n0.500000 0.521269 0.021269 Mo\n0.688977 0.684439 0.873416 Mo\n0.311023 0.184439 0.995462 Mo\n0.272655 0.289581 0.521613 O\n0.727345 0.248957 0.016926 O\n0.267968 0.789581 0.016926 O\n0.732032 0.748957 0.521613 O\n0.940375 0.900704 0.123531 O\n0.059625 0.183156 0.960329 O\n0.277173 0.400704 0.960329 O\n0.722827 0.683156 0.123531 O\n0.625593 0.339580 0.465173 O\n0.374407 0.839580 0.713987 O\n",
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{
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"structure_string": "La6 Zn1 Sb15\n1.0\n9.853009 8.111742 0.000000\n-9.853009 8.111742 0.000000\n0.000000 1.168390 4.204433\nLa Zn Sb\n6 1 15\ndirect\n0.269516 0.000051 0.764209 La\n0.726921 0.995214 0.040647 La\n0.995214 0.726921 0.040647 La\n0.000051 0.269516 0.764209 La\n0.326815 0.676078 0.894178 La\n0.676078 0.326815 0.894178 La\n0.256213 0.256213 0.653291 Zn\n0.513108 0.915113 0.678439 Sb\n0.486190 0.080982 0.113896 Sb\n0.080982 0.486190 0.113896 Sb\n0.915113 0.513108 0.678439 Sb\n0.414112 0.414112 0.983291 Sb\n0.598994 0.598994 0.791257 Sb\n0.199046 0.797978 0.399538 Sb\n0.797978 0.199046 0.399538 Sb\n0.468868 0.245643 0.533810 Sb\n0.541584 0.753622 0.250997 Sb\n0.753622 0.541584 0.250997 Sb\n0.245643 0.468868 0.533810 Sb\n0.149051 0.149051 0.251923 Sb\n0.853128 0.853128 0.558647 Sb\n0.990771 0.990771 0.948261 Sb\n",
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{
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"structure_string": "Mg3 Si2 H4 O9\n1.0\n2.685694 -4.651758 0.000000\n2.685694 4.651758 0.000000\n0.000000 0.000000 7.377575\nMg Si H O\n3 2 4 9\ndirect\n0.331419 0.000000 0.458842 Mg\n0.000000 0.331419 0.458842 Mg\n0.668581 0.668581 0.458842 Mg\n0.333333 0.666667 0.077194 Si\n0.666667 0.333333 0.077194 Si\n0.000000 0.000000 0.176963 H\n0.349481 0.349481 0.722802 H\n0.000000 0.650519 0.722802 H\n0.650519 0.000000 0.722802 H\n0.000000 0.000000 0.308063 O\n0.333333 0.666667 0.295373 O\n0.666667 0.333333 0.295373 O\n0.511409 0.000000 0.994115 O\n0.000000 0.511409 0.994115 O\n0.488591 0.488591 0.994115 O\n0.664647 0.000000 0.591488 O\n0.000000 0.664647 0.591488 O\n0.335353 0.335353 0.591488 O\n",
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}