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{
"id": "mp-1182791",
"created_at": "2022-09-04T14:40:43.614522Z",
"structure_string": "Ca8 Mg8 Fe8 P16 O104\n1.0\n16.091542 0.000000 0.000000\n0.000000 18.836979 0.000000\n0.000000 0.000000 6.997921\nCa Mg Fe P O\n8 8 8 16 104\ndirect\n0.510023 0.251628 0.277347 Ca\n0.010023 0.248372 0.722653 Ca\n0.489977 0.751628 0.222653 Ca\n0.989977 0.748372 0.777347 Ca\n0.489977 0.748372 0.722653 Ca\n0.989977 0.751628 0.277347 Ca\n0.510023 0.248372 0.777347 Ca\n0.010023 0.251628 0.222653 Ca\n0.650080 0.505654 0.756177 Mg\n0.150080 0.994346 0.243823 Mg\n0.349920 0.005654 0.743823 Mg\n0.849920 0.494346 0.256177 Mg\n0.349920 0.494346 0.243823 Mg\n0.849920 0.005654 0.756177 Mg\n0.650080 0.994346 0.256177 Mg\n0.150080 0.505654 0.743823 Mg\n0.761920 0.250510 0.246863 Fe\n0.261920 0.249490 0.753137 Fe\n0.238080 0.750510 0.253137 Fe\n0.738080 0.749490 0.746863 Fe\n0.238080 0.749490 0.753137 Fe\n0.738080 0.750510 0.246863 Fe\n0.761920 0.249490 0.746863 Fe\n0.261920 0.250510 0.253137 Fe\n0.887304 0.348956 0.011373 P\n0.387304 0.151044 0.988627 P\n0.112696 0.848956 0.488627 P\n0.612696 0.651044 0.511373 P\n0.112696 0.651044 0.988627 P\n0.612696 0.848956 0.011373 P\n0.887304 0.151044 0.511373 P\n0.387304 0.348956 0.488627 P\n0.635420 0.346535 0.976510 P\n0.135420 0.153465 0.023490 P\n0.364580 0.846535 0.523490 P\n0.864580 0.653465 0.476510 P\n0.364580 0.653465 0.023490 P\n0.864580 0.846535 0.976510 P\n0.635420 0.153465 0.476510 P\n0.135420 0.346535 0.523490 P\n0.828225 0.333871 0.842214 O\n0.328225 0.166129 0.157786 O\n0.171775 0.833871 0.657786 O\n0.671775 0.666129 0.342214 O\n0.171775 0.666129 0.157786 O\n0.671775 0.833871 0.842214 O\n0.828225 0.166129 0.342214 O\n0.328225 0.333871 0.657786 O\n0.868882 0.300631 0.190315 O\n0.368882 0.199369 0.809685 O\n0.131118 0.800631 0.309685 O\n0.631118 0.699369 0.690315 O\n0.131118 0.699369 0.809685 O\n0.631118 0.800631 0.190315 O\n0.868882 0.199369 0.690315 O\n0.368882 0.300631 0.309685 O\n0.978416 0.329245 0.960888 O\n0.478416 0.170755 0.039112 O\n0.021584 0.829245 0.539112 O\n0.521584 0.670755 0.460888 O\n0.021584 0.670755 0.039112 O\n0.521584 0.829245 0.960888 O\n0.978416 0.170755 0.460888 O\n0.478416 0.329245 0.539112 O\n0.879968 0.427603 0.070068 O\n0.379968 0.072397 0.929932 O\n0.120032 0.927603 0.429932 O\n0.620032 0.572397 0.570068 O\n0.120032 0.572397 0.929932 O\n0.620032 0.927603 0.070068 O\n0.879968 0.072397 0.570068 O\n0.379968 0.427603 0.429932 O\n0.652456 0.295054 0.804295 O\n0.152456 0.204946 0.195705 O\n0.347544 0.795054 0.695705 O\n0.847544 0.704946 0.304295 O\n0.347544 0.704946 0.195705 O\n0.847544 0.795054 0.804295 O\n0.652456 0.204946 0.304295 O\n0.152456 0.295054 0.695705 O\n0.695008 0.334662 0.146185 O\n0.195008 0.165338 0.853815 O\n0.304992 0.834662 0.353815 O\n0.804992 0.665338 0.646185 O\n0.304992 0.665338 0.853815 O\n0.804992 0.834662 0.146185 O\n0.695008 0.165338 0.646185 O\n0.195008 0.334662 0.353815 O\n0.544403 0.328372 0.032389 O\n0.044403 0.171628 0.967611 O\n0.455597 0.828372 0.467611 O\n0.955597 0.671628 0.532389 O\n0.455597 0.671628 0.967611 O\n0.955597 0.828372 0.032389 O\n0.544403 0.171628 0.532389 O\n0.044403 0.328372 0.467611 O\n0.643262 0.423760 0.906566 O\n0.143262 0.076240 0.093434 O\n0.356738 0.923760 0.593434 O\n0.856738 0.576240 0.406566 O\n0.356738 0.576240 0.093434 O\n0.856738 0.923760 0.906566 O\n0.643262 0.076240 0.406566 O\n0.143262 0.423760 0.593434 O\n0.762801 0.288498 0.497077 O\n0.262801 0.211502 0.502923 O\n0.237199 0.788498 0.002923 O\n0.737199 0.711502 0.997077 O\n0.237199 0.711502 0.502923 O\n0.737199 0.788498 0.497077 O\n0.762801 0.211502 0.997077 O\n0.262801 0.288498 0.002923 O\n0.782982 0.536360 0.835085 O\n0.282982 0.963640 0.164915 O\n0.217018 0.036360 0.664915 O\n0.717018 0.463640 0.335085 O\n0.217018 0.463640 0.164915 O\n0.717018 0.036360 0.835085 O\n0.782982 0.963640 0.335085 O\n0.282982 0.536360 0.664915 O\n0.465298 0.474475 0.906054 O\n0.965298 0.025525 0.093946 O\n0.534702 0.974475 0.593946 O\n0.034702 0.525525 0.406054 O\n0.534702 0.525525 0.093946 O\n0.034702 0.974475 0.906054 O\n0.465298 0.025525 0.406054 O\n0.965298 0.474475 0.593946 O\n0.682234 0.437328 0.477106 O\n0.182234 0.062672 0.522894 O\n0.317766 0.937328 0.022894 O\n0.817766 0.562672 0.977106 O\n0.317766 0.562672 0.522894 O\n0.817766 0.937328 0.477106 O\n0.682234 0.062672 0.977106 O\n0.182234 0.437328 0.022894 O\n0.591854 0.558018 0.013132 O\n0.091854 0.941982 0.986868 O\n0.408146 0.058018 0.486868 O\n0.908146 0.441982 0.513132 O\n0.408146 0.441982 0.986868 O\n0.908146 0.058018 0.013132 O\n0.591854 0.941982 0.513132 O\n0.091854 0.558018 0.486868 O\n",
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"elements": [
"Ca",
"Mg",
"Fe",
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],
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"density": 2.4435007268978874,
"density_atomic": 0.06788667530410056,
"volume": 2121.182092876803,
"volume_molar": 8.870873014510764,
"formula_full": "Ca8 Mg8 Fe8 P16 O104",
"formula_reduced": "CaMgFeP2O13",
"formula_anonymous": "ABCD2E13",
"energy": -945.35285442,
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"updated_at": "2021-11-28T01:35:09.744000Z",
"spacegroup": 61
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{
"id": "mp-1201608",
"created_at": "2022-09-04T14:45:52.959062Z",
"structure_string": "Sb8 As4 Au4 Xe4 F56\n1.0\n8.435200 0.000000 0.000000\n0.000000 11.415672 0.000000\n0.000000 0.000000 16.701581\nSb As Au Xe F\n8 4 4 4 56\ndirect\n0.243336 0.291715 0.388720 Sb\n0.756664 0.791715 0.611280 Sb\n0.743336 0.791715 0.111280 Sb\n0.256664 0.291715 0.888720 Sb\n0.853042 0.087097 0.350597 Sb\n0.146958 0.587097 0.649403 Sb\n0.353042 0.587097 0.149403 Sb\n0.646958 0.087097 0.850597 Sb\n0.852788 0.594922 0.355610 As\n0.147212 0.094922 0.644390 As\n0.352788 0.094922 0.144390 As\n0.647212 0.594922 0.855610 As\n0.085999 0.705399 0.371481 Au\n0.914001 0.205399 0.628519 Au\n0.585999 0.205399 0.128519 Au\n0.414001 0.705399 0.871481 Au\n0.343685 0.831253 0.405657 Xe\n0.656315 0.331253 0.594343 Xe\n0.843685 0.331253 0.094343 Xe\n0.156315 0.831253 0.905657 Xe\n0.117481 0.417622 0.348023 F\n0.882519 0.917622 0.651977 F\n0.617481 0.917622 0.151977 F\n0.382519 0.417622 0.848023 F\n0.127204 0.296357 0.486812 F\n0.872796 0.796357 0.513188 F\n0.627204 0.796357 0.013188 F\n0.372796 0.296357 0.986812 F\n0.406403 0.391860 0.425981 F\n0.593597 0.891860 0.574019 F\n0.906403 0.891860 0.074019 F\n0.093597 0.391860 0.925981 F\n0.062074 0.185219 0.345673 F\n0.937926 0.685219 0.654327 F\n0.562074 0.685219 0.154327 F\n0.437926 0.185219 0.845673 F\n0.991688 0.955162 0.346869 F\n0.008312 0.455162 0.653131 F\n0.491688 0.455162 0.153131 F\n0.508312 0.955162 0.846869 F\n0.666321 0.994839 0.354645 F\n0.333679 0.494839 0.645355 F\n0.166321 0.494839 0.145355 F\n0.833679 0.994839 0.854645 F\n0.342635 0.151347 0.423540 F\n0.657365 0.651347 0.576460 F\n0.842635 0.651347 0.076460 F\n0.157365 0.151347 0.923540 F\n0.333223 0.270052 0.284872 F\n0.666777 0.770052 0.715128 F\n0.833223 0.770052 0.215128 F\n0.166777 0.270052 0.784872 F\n0.857612 0.095772 0.236686 F\n0.142388 0.595772 0.763314 F\n0.357612 0.595772 0.263314 F\n0.642388 0.095772 0.736686 F\n0.745466 0.233077 0.352127 F\n0.254534 0.733077 0.647873 F\n0.245466 0.733077 0.147873 F\n0.754534 0.233077 0.852127 F\n0.877277 0.094053 0.463976 F\n0.122723 0.594053 0.536024 F\n0.377277 0.594053 0.036024 F\n0.622723 0.094053 0.963976 F\n0.815963 0.513000 0.271085 F\n0.184037 0.013000 0.728915 F\n0.315963 0.013000 0.228915 F\n0.684037 0.513000 0.771085 F\n0.674803 0.668811 0.361170 F\n0.325197 0.168811 0.638830 F\n0.174803 0.168811 0.138830 F\n0.825197 0.668811 0.861170 F\n0.813890 0.490545 0.427325 F\n0.186110 0.990545 0.572675 F\n0.313890 0.990545 0.072675 F\n0.686110 0.490545 0.927325 F\n",
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"formula_full": "Sb8 As4 Au4 Xe4 F56",
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"updated_at": "2021-11-28T01:37:08.616000Z",
"spacegroup": 33
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{
"id": "mp-1198907",
"created_at": "2022-09-04T14:44:58.569093Z",
"structure_string": "Ca4 U4 Cu4 P8 O56\n1.0\n7.076035 0.000000 0.000000\n0.000000 12.707703 0.000000\n0.000000 0.949070 13.061444\nCa U Cu P O\n4 4 4 8 56\ndirect\n0.483445 0.738637 0.168762 Ca\n0.983445 0.761363 0.831238 Ca\n0.516555 0.261363 0.831238 Ca\n0.016555 0.238637 0.168762 Ca\n0.981789 0.762664 0.314706 U\n0.481789 0.737336 0.685294 U\n0.018211 0.237336 0.685294 U\n0.518211 0.262664 0.314706 U\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.983238 0.751782 0.075722 P\n0.483238 0.748218 0.924278 P\n0.016762 0.248218 0.924278 P\n0.516762 0.251782 0.075722 P\n0.990310 0.718847 0.596727 P\n0.490310 0.781153 0.403273 P\n0.009690 0.281153 0.403273 P\n0.509690 0.218847 0.596727 P\n0.154019 0.752866 0.149638 O\n0.654019 0.747134 0.850362 O\n0.845981 0.247134 0.850362 O\n0.345981 0.252866 0.149638 O\n0.312166 0.747169 0.850999 O\n0.812166 0.752831 0.149001 O\n0.687834 0.252831 0.149001 O\n0.187834 0.247169 0.850999 O\n0.986165 0.851501 0.994127 O\n0.486165 0.648499 0.005873 O\n0.013835 0.148499 0.005873 O\n0.513835 0.351501 0.994127 O\n0.982002 0.665687 0.999818 O\n0.482002 0.834313 0.000182 O\n0.017998 0.334313 0.000182 O\n0.517998 0.165687 0.999818 O\n0.806938 0.731802 0.659295 O\n0.306938 0.768198 0.340705 O\n0.193062 0.268198 0.340705 O\n0.693062 0.231802 0.659295 O\n0.974453 0.770984 0.488037 O\n0.474453 0.729016 0.511963 O\n0.025547 0.229016 0.511963 O\n0.525547 0.270984 0.488037 O\n0.149654 0.764711 0.661545 O\n0.649654 0.735289 0.338455 O\n0.850346 0.235289 0.338455 O\n0.350346 0.264711 0.661545 O\n0.040667 0.597662 0.597948 O\n0.540667 0.902338 0.402052 O\n0.959333 0.402338 0.402052 O\n0.459333 0.097662 0.597948 O\n0.761681 0.004325 0.042831 O\n0.261681 0.495675 0.957169 O\n0.238319 0.995675 0.957169 O\n0.738319 0.504325 0.042831 O\n0.405920 0.534022 0.171922 O\n0.905920 0.965978 0.828078 O\n0.594080 0.465978 0.828078 O\n0.094080 0.034022 0.171922 O\n0.751760 0.511340 0.500396 O\n0.251760 0.988660 0.499604 O\n0.248240 0.488660 0.499604 O\n0.748240 0.011340 0.500396 O\n0.999510 0.620397 0.335115 O\n0.499510 0.879603 0.664885 O\n0.000490 0.379603 0.664885 O\n0.500490 0.120397 0.335115 O\n0.478632 0.934097 0.202561 O\n0.978632 0.565903 0.797439 O\n0.521368 0.065903 0.797439 O\n0.021368 0.434097 0.202561 O\n0.965233 0.905939 0.292863 O\n0.465233 0.594061 0.707137 O\n0.034767 0.094061 0.707137 O\n0.534767 0.405939 0.292863 O\n",
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"formula_full": "Ca4 U4 Cu4 P8 O56",
"formula_reduced": "CaUCu(PO7)2",
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"spacegroup": 14
},
{
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"elements": [
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],
"chemical_system": "C-Cl-Cu-H-N",
"density": 2.4770010938977447,
"density_atomic": 0.07403481277797669,
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"formula_full": "Cu12 H24 C12 N24 Cl12",
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"updated_at": "2021-11-28T01:36:54.321000Z",
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},
{
"id": "mp-23150",
"created_at": "2022-09-04T14:42:23.446971Z",
"structure_string": "C4 S8 N4 Cl4 O8\n1.0\n5.512259 0.000000 0.000000\n0.000000 7.560414 0.000000\n0.000000 0.000000 15.360430\nC S N Cl O\n4 8 4 4 8\ndirect\n0.422944 0.919718 0.904690 C\n0.922944 0.080282 0.095310 C\n0.422944 0.080282 0.404690 C\n0.922944 0.919718 0.595310 C\n0.660137 0.835437 0.646406 S\n0.160137 0.164563 0.353594 S\n0.660137 0.164563 0.146406 S\n0.160137 0.835437 0.853594 S\n0.950257 0.497091 0.883952 S\n0.450257 0.502909 0.116048 S\n0.950257 0.502909 0.383952 S\n0.450257 0.497091 0.616048 S\n0.143283 0.640558 0.902183 N\n0.643283 0.359442 0.097817 N\n0.143283 0.359442 0.402183 N\n0.643283 0.640558 0.597817 N\n0.974784 0.132061 0.641916 Cl\n0.474784 0.867939 0.358084 Cl\n0.974784 0.867939 0.141916 Cl\n0.474784 0.132061 0.858084 Cl\n0.760729 0.532842 0.818847 O\n0.260729 0.467158 0.181153 O\n0.760729 0.467158 0.318847 O\n0.260729 0.532842 0.681153 O\n0.050466 0.854157 0.540905 O\n0.550466 0.145843 0.459095 O\n0.050466 0.145843 0.040905 O\n0.550466 0.854157 0.959095 O\n",
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"formula_full": "C4 S8 N4 Cl4 O8",
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},
{
"id": "mp-732271",
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"structure_string": "Sn4 C4 S4 N8 Cl8\n1.0\n15.397197 0.000000 0.000000\n0.000000 6.018967 0.000000\n0.000000 2.334373 8.329373\nSn C S N Cl\n4 4 4 8 8\ndirect\n0.755927 0.104748 0.128720 Sn\n0.255927 0.895252 0.371280 Sn\n0.244073 0.895252 0.871280 Sn\n0.744073 0.104748 0.628720 Sn\n0.551277 0.271847 0.302618 C\n0.051277 0.728153 0.197382 C\n0.448723 0.728153 0.697382 C\n0.948723 0.271847 0.802618 C\n0.604396 0.040245 0.383085 S\n0.104396 0.959755 0.116915 S\n0.395604 0.959755 0.616915 S\n0.895604 0.040245 0.883085 S\n0.481854 0.385135 0.210356 N\n0.981854 0.614865 0.289644 N\n0.518146 0.614865 0.789644 N\n0.018146 0.385135 0.710356 N\n0.536841 0.508935 0.266293 N\n0.036841 0.491065 0.233707 N\n0.463159 0.491065 0.733707 N\n0.963159 0.508935 0.766293 N\n0.637739 0.110723 0.918264 Cl\n0.137739 0.889277 0.581736 Cl\n0.362261 0.889277 0.081736 Cl\n0.862261 0.110723 0.418264 Cl\n0.763660 0.530252 0.053255 Cl\n0.263660 0.469748 0.446745 Cl\n0.236340 0.469748 0.946745 Cl\n0.736340 0.530252 0.553255 Cl\n",
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}