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{
"id": "mp-556030",
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"structure_string": "Ba4 Cu4 C4 O12 F8\n1.0\n4.978939 0.000000 0.000000\n0.000000 8.614081 0.000000\n0.000000 0.000000 9.777488\nBa Cu C O F\n4 4 4 12 8\ndirect\n0.726540 0.750000 0.500000 Ba\n0.273460 0.250000 0.000000 Ba\n0.273460 0.250000 0.500000 Ba\n0.726540 0.750000 0.000000 Ba\n0.244519 0.913059 0.250000 Cu\n0.755481 0.413059 0.250000 Cu\n0.244519 0.586941 0.750000 Cu\n0.755481 0.086941 0.750000 Cu\n0.207621 0.916502 0.750000 C\n0.207621 0.583498 0.250000 C\n0.792379 0.416502 0.750000 C\n0.792379 0.083498 0.250000 C\n0.379624 0.803171 0.750000 O\n0.287836 0.057306 0.750000 O\n0.950266 0.884403 0.750000 O\n0.379624 0.696829 0.250000 O\n0.049734 0.115597 0.250000 O\n0.620376 0.303171 0.750000 O\n0.049734 0.384403 0.750000 O\n0.712164 0.557306 0.750000 O\n0.950266 0.615597 0.250000 O\n0.287836 0.442694 0.250000 O\n0.620376 0.196829 0.250000 O\n0.712164 0.942694 0.250000 O\n0.241116 0.914733 0.449592 F\n0.758884 0.085267 0.949592 F\n0.241116 0.585267 0.949592 F\n0.241116 0.585267 0.550408 F\n0.241116 0.914733 0.050408 F\n0.758884 0.085267 0.550408 F\n0.758884 0.414733 0.050408 F\n0.758884 0.414733 0.449592 F\n",
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},
{
"id": "mp-634062",
"created_at": "2022-09-04T14:41:08.483733Z",
"structure_string": "Rb2 Cd2 H4 I6 O2\n1.0\n5.121581 5.547301 0.000000\n-5.121581 5.547301 0.000000\n0.000000 0.078915 8.986593\nRb Cd H I O\n2 2 4 6 2\ndirect\n0.491865 0.712852 0.826013 Rb\n0.712852 0.491865 0.326013 Rb\n0.033505 0.965867 0.500050 Cd\n0.965867 0.033505 0.000050 Cd\n0.870345 0.487594 0.678025 H\n0.487594 0.870345 0.178025 H\n0.730622 0.347496 0.679193 H\n0.347496 0.730622 0.179193 H\n0.197190 0.621036 0.494555 I\n0.621036 0.197190 0.994555 I\n0.153753 0.167959 0.248680 I\n0.167959 0.153753 0.748680 I\n0.662050 0.990875 0.494248 I\n0.990875 0.662050 0.994248 I\n0.746029 0.470762 0.651736 O\n0.470762 0.746029 0.151736 O\n",
"nsites": 16,
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],
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"density_atomic": 0.031333516428067705,
"volume": 510.6353140009411,
"volume_molar": 19.219485862127915,
"formula_full": "Rb2 Cd2 H4 I6 O2",
"formula_reduced": "RbCdH2I3O",
"formula_anonymous": "ABCD2E3",
"energy": -55.878609620000006,
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"updated_at": "2021-11-28T01:35:21.188000Z",
"spacegroup": 9
},
{
"id": "mp-1189319",
"created_at": "2022-09-04T14:41:09.643381Z",
"structure_string": "Sr4 Cr2 Fe2 As2 O6\n1.0\n4.011576 0.000000 0.000000\n0.000000 4.011576 0.000000\n0.000000 0.000000 16.286073\nSr Cr Fe As O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.801544 Sr\n0.000000 0.500000 0.198456 Sr\n0.500000 0.000000 0.585024 Sr\n0.000000 0.500000 0.414976 Sr\n0.000000 0.500000 0.687825 Cr\n0.500000 0.000000 0.312175 Cr\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.899563 As\n0.500000 0.000000 0.100437 As\n0.500000 0.500000 0.705277 O\n0.000000 0.000000 0.705277 O\n0.000000 0.000000 0.294723 O\n0.500000 0.500000 0.294723 O\n0.000000 0.500000 0.568853 O\n0.500000 0.000000 0.431147 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "As-Cr-Fe-O-Sr",
"density": 5.144695361478592,
"density_atomic": 0.06104829746899557,
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"formula_full": "Sr4 Cr2 Fe2 As2 O6",
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"energy": -113.58620577,
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},
{
"id": "mp-1197853",
"created_at": "2022-09-04T14:45:31.606907Z",
"structure_string": "Cs4 H8 S4 N4 O12\n1.0\n0.000000 -7.654174 0.000000\n-7.474502 0.000000 3.661292\n-0.125576 0.000000 -8.722314\nCs H S N O\n4 8 4 4 12\ndirect\n0.646001 0.816290 0.559514 Cs\n0.146001 0.183710 0.940486 Cs\n0.353999 0.183710 0.440486 Cs\n0.853999 0.816290 0.059514 Cs\n0.492499 0.470394 0.159248 H\n0.992499 0.529606 0.340752 H\n0.507501 0.529606 0.840752 H\n0.007501 0.470394 0.659248 H\n0.617472 0.356561 0.235721 H\n0.117472 0.643439 0.264279 H\n0.382528 0.643439 0.764279 H\n0.882528 0.356561 0.735721 H\n0.651616 0.271316 0.955077 S\n0.151616 0.728684 0.544923 S\n0.348384 0.728684 0.044923 S\n0.848384 0.271316 0.455077 S\n0.537404 0.345569 0.136231 N\n0.037404 0.654431 0.363769 N\n0.462596 0.654431 0.863769 N\n0.962596 0.345569 0.636231 N\n0.787258 0.403597 0.968568 O\n0.287258 0.596403 0.531432 O\n0.212742 0.596403 0.031432 O\n0.712742 0.403597 0.468568 O\n0.519103 0.253785 0.826041 O\n0.019103 0.746215 0.673959 O\n0.480897 0.746215 0.173959 O\n0.980897 0.253785 0.326041 O\n0.728208 0.101575 0.933939 O\n0.228208 0.898425 0.566061 O\n0.271792 0.898425 0.066061 O\n0.771792 0.101575 0.433939 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.026659968239277,
"density_atomic": 0.06367745076161725,
"volume": 502.53268020723885,
"volume_molar": 9.457257927212684,
"formula_full": "Cs4 H8 S4 N4 O12",
"formula_reduced": "CsH2SNO3",
"formula_anonymous": "ABCD2E3",
"energy": -186.69911636,
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},
{
"id": "mp-1229269",
"created_at": "2022-09-04T14:45:27.294371Z",
"structure_string": "Ag4 Pb8 Cl12 O4 F4\n1.0\n-5.057131 5.057131 7.207046\n5.057131 -5.057131 7.207046\n5.057131 5.057131 -7.207046\nAg Pb Cl O F\n4 8 12 4 4\ndirect\n0.251474 0.502241 0.250767 Ag\n0.251474 0.000707 0.749233 Ag\n0.750707 0.501474 0.249233 Ag\n0.252241 0.501474 0.750767 Ag\n0.538789 0.226575 0.687786 Pb\n0.538789 0.851002 0.312214 Pb\n0.913095 0.221090 0.692005 Pb\n0.529085 0.221090 0.307995 Pb\n0.971090 0.779085 0.807995 Pb\n0.971090 0.163095 0.192005 Pb\n0.601002 0.788789 0.812214 Pb\n0.976575 0.788789 0.187786 Pb\n0.932604 0.432604 0.500000 Cl\n0.319600 0.819600 0.500000 Cl\n0.325718 0.826994 0.903186 Cl\n0.923808 0.422532 0.096814 Cl\n0.325718 0.422532 0.498723 Cl\n0.923808 0.826994 0.501277 Cl\n0.569600 0.569600 0.000000 Cl\n0.182604 0.182604 0.000000 Cl\n0.172532 0.173808 0.596814 Cl\n0.576994 0.575718 0.403186 Cl\n0.172532 0.575718 0.998723 Cl\n0.576994 0.173808 0.001277 Cl\n0.693585 0.075664 0.382079 O\n0.693585 0.311506 0.617921 O\n0.061506 0.943585 0.117921 O\n0.825664 0.943585 0.882079 O\n0.399736 0.044434 0.355302 F\n0.689132 0.044434 0.644698 F\n0.794434 0.939132 0.144698 F\n0.794434 0.649736 0.855302 F\n",
"nsites": 32,
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"density_atomic": 0.04340345339086126,
"volume": 737.2685235856763,
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"formula_full": "Ag4 Pb8 Cl12 O4 F4",
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"energy": -134.57090335,
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},
{
"id": "mp-1201879",
"created_at": "2022-09-04T14:46:17.273325Z",
"structure_string": "Hg4 C4 S4 N12 Cl8\n1.0\n8.532650 0.000000 0.000000\n0.000000 9.644777 0.000000\n0.000000 0.691892 11.800198\nHg C S N Cl\n4 4 4 12 8\ndirect\n0.020878 0.833904 0.207174 Hg\n0.520878 0.166096 0.292826 Hg\n0.979122 0.166096 0.792826 Hg\n0.479122 0.833904 0.707174 Hg\n0.062715 0.715560 0.949268 C\n0.562715 0.284440 0.550732 C\n0.937285 0.284440 0.050732 C\n0.437285 0.715560 0.449268 C\n0.159262 0.835809 0.013963 S\n0.659262 0.164191 0.486037 S\n0.840738 0.164191 0.986037 S\n0.340738 0.835809 0.513963 S\n0.669131 0.687320 0.026920 N\n0.169131 0.312680 0.473080 N\n0.330869 0.312680 0.973080 N\n0.830869 0.687320 0.526920 N\n0.703371 0.767866 0.085919 N\n0.203371 0.232134 0.414081 N\n0.296629 0.232134 0.914081 N\n0.796629 0.767866 0.585919 N\n0.994920 0.635636 0.894747 N\n0.494920 0.364364 0.605253 N\n0.005080 0.364364 0.105253 N\n0.505080 0.635636 0.394747 N\n0.029363 0.604536 0.295156 Cl\n0.529363 0.395464 0.204844 Cl\n0.970637 0.395464 0.704844 Cl\n0.470637 0.604536 0.795156 Cl\n0.889599 0.025510 0.288896 Cl\n0.389599 0.974490 0.211104 Cl\n0.110401 0.974490 0.711104 Cl\n0.610401 0.025510 0.788896 Cl\n",
"nsites": 32,
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],
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"density": 2.445857908723067,
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"formula_full": "Hg4 C4 S4 N12 Cl8",
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},
{
"id": "mp-1209082",
"created_at": "2022-09-04T14:45:09.533984Z",
"structure_string": "Rb2 Y2 Se2 Cl4 O6\n1.0\n-6.675678 0.000000 0.000000\n-0.133008 -7.096597 0.000000\n2.362313 1.296357 8.544000\nRb Y Se Cl O\n2 2 2 4 6\ndirect\n0.734768 0.716213 0.614793 Rb\n0.265232 0.283787 0.385207 Rb\n0.641074 0.252885 0.018803 Y\n0.358926 0.747115 0.981197 Y\n0.866903 0.760530 0.087543 Se\n0.133097 0.239470 0.912457 Se\n0.743245 0.324428 0.332033 Cl\n0.256755 0.675572 0.667967 Cl\n0.391009 0.807027 0.287038 Cl\n0.608991 0.192973 0.712962 Cl\n0.680728 0.577349 0.015811 O\n0.319272 0.422651 0.984189 O\n0.682943 0.929708 0.027327 O\n0.317057 0.070292 0.972673 O\n0.997185 0.258253 0.050650 O\n0.002815 0.741747 0.949350 O\n",
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"density": 3.0541675661370413,
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"volume": 404.7685522205927,
"volume_molar": 15.234832479336374,
"formula_full": "Rb2 Y2 Se2 Cl4 O6",
"formula_reduced": "RbYSeCl2O3",
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},
{
"id": "mp-10510",
"created_at": "2022-09-04T14:40:06.312475Z",
"structure_string": "Ba2 Al2 B2 O6 F4\n1.0\n2.468365 -4.275333 0.000000\n2.468365 4.275333 0.000000\n0.000000 0.000000 9.631938\nBa Al B O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.750000 Al\n0.333333 0.666667 0.250000 Al\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n0.329150 0.944581 0.750000 O\n0.615431 0.670850 0.750000 O\n0.944581 0.615431 0.250000 O\n0.384569 0.329150 0.250000 O\n0.055419 0.384569 0.750000 O\n0.670850 0.055419 0.250000 O\n0.666667 0.333333 0.943572 F\n0.333333 0.666667 0.443572 F\n0.666667 0.333333 0.556428 F\n0.333333 0.666667 0.056428 F\n",
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"formula_full": "Ba2 Al2 B2 O6 F4",
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{
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