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{
"id": "mp-1198870",
"created_at": "2022-09-04T14:47:33.876762Z",
"structure_string": "Cd8 H32 C8 S16 N16 O48\n1.0\n7.802127 0.000000 0.000000\n0.000000 13.047148 0.000000\n0.000000 0.000000 16.510967\nCd H C S N O\n8 32 8 16 16 48\ndirect\n0.819363 0.317582 0.332159 Cd\n0.680637 0.817582 0.667841 Cd\n0.319363 0.682418 0.167841 Cd\n0.180637 0.182418 0.832159 Cd\n0.180637 0.682418 0.667841 Cd\n0.319363 0.182418 0.332159 Cd\n0.680637 0.317582 0.832159 Cd\n0.819363 0.817582 0.167841 Cd\n0.707363 0.277068 0.039366 H\n0.792637 0.777068 0.960634 H\n0.207363 0.722932 0.460634 H\n0.292637 0.222932 0.539366 H\n0.292637 0.722932 0.960634 H\n0.207363 0.222932 0.039366 H\n0.792637 0.277068 0.539366 H\n0.707363 0.777068 0.460634 H\n0.668486 0.381675 0.103743 H\n0.831514 0.881675 0.896257 H\n0.168486 0.618325 0.396257 H\n0.331514 0.118325 0.603743 H\n0.331514 0.618325 0.896257 H\n0.168486 0.118325 0.103743 H\n0.831514 0.381675 0.603743 H\n0.668486 0.881675 0.396257 H\n0.657157 0.106407 0.090170 H\n0.842843 0.606407 0.909830 H\n0.157157 0.893593 0.409830 H\n0.342843 0.393593 0.590170 H\n0.342843 0.893593 0.909830 H\n0.157157 0.393593 0.090170 H\n0.842843 0.106407 0.590170 H\n0.657157 0.606407 0.409830 H\n0.552313 0.095036 0.186702 H\n0.947687 0.595036 0.813298 H\n0.052313 0.904964 0.313298 H\n0.447687 0.404964 0.686702 H\n0.447687 0.904964 0.813298 H\n0.052313 0.404964 0.186702 H\n0.947687 0.095036 0.686702 H\n0.552313 0.595036 0.313298 H\n0.610050 0.240129 0.150722 C\n0.889950 0.740129 0.849278 C\n0.110050 0.759871 0.349278 C\n0.389950 0.259871 0.650722 C\n0.389950 0.759871 0.849278 C\n0.110050 0.259871 0.150722 C\n0.889950 0.240129 0.650722 C\n0.610050 0.740129 0.349278 C\n0.534415 0.298130 0.240772 S\n0.965585 0.798130 0.759228 S\n0.034415 0.701870 0.259228 S\n0.465585 0.201870 0.740772 S\n0.465585 0.701870 0.759228 S\n0.034415 0.201870 0.240772 S\n0.965585 0.298130 0.740772 S\n0.534415 0.798130 0.259228 S\n0.690996 0.091445 0.426609 S\n0.809004 0.591445 0.573391 S\n0.190996 0.908555 0.073391 S\n0.309004 0.408555 0.926609 S\n0.309004 0.908555 0.573391 S\n0.190996 0.408555 0.426609 S\n0.809004 0.091445 0.926609 S\n0.690996 0.591445 0.073391 S\n0.668925 0.303350 0.094601 N\n0.831075 0.803350 0.905399 N\n0.168925 0.696650 0.405399 N\n0.331075 0.196650 0.594601 N\n0.331075 0.696650 0.905399 N\n0.168925 0.196650 0.094601 N\n0.831075 0.303350 0.594601 N\n0.668925 0.803350 0.405399 N\n0.607336 0.139775 0.141773 N\n0.892664 0.639775 0.858227 N\n0.107336 0.860225 0.358227 N\n0.392664 0.360225 0.641773 N\n0.392664 0.860225 0.858227 N\n0.107336 0.360225 0.141773 N\n0.892664 0.139775 0.641773 N\n0.607336 0.639775 0.358227 N\n0.924247 0.450207 0.265444 O\n0.575753 0.950207 0.734556 O\n0.424247 0.549793 0.234556 O\n0.075753 0.049793 0.765444 O\n0.075753 0.549793 0.734556 O\n0.424247 0.049793 0.265444 O\n0.575753 0.450207 0.765444 O\n0.924247 0.950207 0.234556 O\n0.653530 0.370910 0.439621 O\n0.846470 0.870910 0.560379 O\n0.153530 0.629090 0.060379 O\n0.346470 0.129090 0.939621 O\n0.346470 0.629090 0.560379 O\n0.153530 0.129090 0.439621 O\n0.846470 0.370910 0.939621 O\n0.653530 0.870910 0.060379 O\n0.832537 0.167013 0.405373 O\n0.667463 0.667013 0.594627 O\n0.332537 0.832987 0.094627 O\n0.167463 0.332987 0.905373 O\n0.167463 0.832987 0.594627 O\n0.332537 0.332987 0.405373 O\n0.667463 0.167013 0.905373 O\n0.832537 0.667013 0.094627 O\n0.729072 0.048251 0.507384 O\n0.770928 0.548251 0.492616 O\n0.229072 0.951749 0.992616 O\n0.270928 0.451749 0.007384 O\n0.270928 0.951749 0.492616 O\n0.229072 0.451749 0.507384 O\n0.770928 0.048251 0.007384 O\n0.729072 0.548251 0.992616 O\n0.680658 0.010644 0.363680 O\n0.819342 0.510644 0.636320 O\n0.180658 0.989356 0.136320 O\n0.319342 0.489356 0.863680 O\n0.319342 0.989356 0.636320 O\n0.180658 0.489356 0.363680 O\n0.819342 0.010644 0.863680 O\n0.680658 0.510644 0.136320 O\n0.528714 0.151818 0.430227 O\n0.971286 0.651818 0.569773 O\n0.028714 0.848182 0.069773 O\n0.471286 0.348182 0.930227 O\n0.471286 0.848182 0.569773 O\n0.028714 0.348182 0.430227 O\n0.971286 0.151818 0.930227 O\n0.528714 0.651818 0.069773 O\n",
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"density": 2.502301497400119,
"density_atomic": 0.07615682960027582,
"volume": 1680.7422350934683,
"volume_molar": 7.907551813288967,
"formula_full": "Cd8 H32 C8 S16 N16 O48",
"formula_reduced": "CdH4CS2(NO3)2",
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"energy": -688.41982779,
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"energy_uncorrected": -655.44382779,
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"updated_at": "2021-11-28T01:38:09.498000Z",
"spacegroup": 61
},
{
"id": "mp-755073",
"created_at": "2022-09-04T14:47:33.919901Z",
"structure_string": "Cr4 O4\n1.0\n-2.022547 3.503154 1.291474\n0.844402 -1.462547 5.172109\n3.762004 2.171994 0.000001\nCr O\n4 4\ndirect\n0.400031 0.900000 0.500005 Cr\n0.400034 0.399999 0.999992 Cr\n0.900034 0.900000 0.000008 Cr\n0.900031 0.399997 0.499994 Cr\n0.650017 0.150001 0.247843 O\n0.150020 0.150001 0.747842 O\n0.650017 0.650001 0.252158 O\n0.150020 0.650001 0.752159 O\n",
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"elements": [
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"density": 4.500260610027425,
"density_atomic": 0.0797146954125912,
"volume": 100.35790714112638,
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"formula_full": "Cr4 O4",
"formula_reduced": "CrO",
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"energy": -74.14074574,
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"updated_at": "2021-11-28T01:38:13.360000Z",
"spacegroup": 131
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{
"id": "mp-772584",
"created_at": "2022-09-04T14:47:34.007383Z",
"structure_string": "Ti5 V1 P6 O24\n1.0\n7.227160 -4.377894 0.000000\n7.227160 4.377894 0.000000\n4.575226 0.000000 7.103880\nTi V P O\n5 1 6 24\ndirect\n0.000305 0.000305 0.000305 Ti\n0.360500 0.360500 0.360500 Ti\n0.498717 0.498717 0.498717 Ti\n0.141831 0.141831 0.141831 Ti\n0.639659 0.639659 0.639659 Ti\n0.860277 0.860277 0.860277 V\n0.751068 0.040162 0.458745 P\n0.040162 0.458745 0.751068 P\n0.458745 0.751068 0.040162 P\n0.542886 0.249031 0.959274 P\n0.959274 0.542886 0.249031 P\n0.249031 0.959274 0.542886 P\n0.884194 0.499635 0.678747 O\n0.499635 0.678747 0.884194 O\n0.678747 0.884194 0.499635 O\n0.904988 0.055400 0.257740 O\n0.820424 0.006279 0.609113 O\n0.595678 0.241252 0.439240 O\n0.055400 0.257740 0.904988 O\n0.241252 0.439240 0.595678 O\n0.386619 0.176800 0.001447 O\n0.439240 0.595678 0.241252 O\n0.741528 0.099776 0.946075 O\n0.001447 0.386619 0.176800 O\n0.006279 0.609113 0.820424 O\n0.257740 0.904988 0.055400 O\n0.554403 0.403349 0.759506 O\n0.609113 0.820424 0.006279 O\n0.759506 0.554403 0.403349 O\n0.946075 0.741528 0.099776 O\n0.403349 0.759506 0.554403 O\n0.176800 0.001447 0.386619 O\n0.099776 0.946075 0.741528 O\n0.324258 0.114452 0.496652 O\n0.496652 0.324258 0.114452 O\n0.114452 0.496652 0.324258 O\n",
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"volume": 449.5298380802801,
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"formula_full": "Ti5 V1 P6 O24",
"formula_reduced": "Ti5V(PO4)6",
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"energy": -304.47549688,
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"spacegroup": 146
},
{
"id": "mp-4356",
"created_at": "2022-09-04T14:47:34.030922Z",
"structure_string": "Ca4 Si4 O12\n1.0\n-3.608758 3.608758 3.608758\n3.608758 -3.608758 3.608758\n3.608758 3.608758 -3.608758\nCa Si O\n4 4 12\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.240595 0.981484 0.740889 O\n0.240595 0.499706 0.259111 O\n0.759405 0.500294 0.740889 O\n0.259111 0.240595 0.499706 O\n0.981484 0.740889 0.240595 O\n0.018516 0.259111 0.759405 O\n0.259111 0.759405 0.018516 O\n0.499706 0.259111 0.240595 O\n0.759405 0.018516 0.259111 O\n0.740889 0.240595 0.981484 O\n0.500294 0.740889 0.759405 O\n0.740889 0.759405 0.500294 O\n",
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"volume": 187.989360397809,
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"formula_full": "Ca4 Si4 O12",
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{
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"structure_string": "Ba2 Sr2 Sm8 O16\n1.0\n0.000000 -3.555821 0.000000\n-10.459369 0.000000 0.000000\n0.000000 0.000000 -12.364932\nBa Sr Sm O\n2 2 8 16\ndirect\n0.750000 0.749899 0.147208 Ba\n0.750000 0.249899 0.352792 Ba\n0.250000 0.251173 0.853395 Sr\n0.250000 0.751173 0.646605 Sr\n0.750000 0.083059 0.108431 Sm\n0.750000 0.583059 0.391569 Sm\n0.250000 0.919788 0.886574 Sm\n0.250000 0.419788 0.613426 Sm\n0.750000 0.072991 0.615338 Sm\n0.750000 0.572991 0.884662 Sm\n0.250000 0.924580 0.389303 Sm\n0.250000 0.424580 0.110697 Sm\n0.750000 0.987936 0.283749 O\n0.750000 0.487936 0.216251 O\n0.250000 0.008953 0.716834 O\n0.250000 0.508953 0.783166 O\n0.750000 0.370959 0.978717 O\n0.750000 0.870959 0.521283 O\n0.250000 0.622204 0.014976 O\n0.250000 0.122204 0.485024 O\n0.750000 0.286377 0.677569 O\n0.750000 0.786377 0.822431 O\n0.250000 0.713503 0.329102 O\n0.250000 0.213503 0.170898 O\n0.750000 0.075695 0.919474 O\n0.750000 0.575695 0.580526 O\n0.250000 0.932884 0.074876 O\n0.250000 0.432884 0.425124 O\n",
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"formula_full": "Ba2 Sr2 Sm8 O16",
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{
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"structure_string": "K2 V4 Ag2 O12\n1.0\n5.057712 5.470071 0.000000\n-5.057712 5.470071 0.000000\n0.000000 1.428182 5.729247\nK V Ag O\n2 4 2 12\ndirect\n0.803555 0.196445 0.750000 K\n0.196445 0.803555 0.250000 K\n0.297630 0.123898 0.731279 V\n0.702370 0.876102 0.268721 V\n0.876102 0.702370 0.768721 V\n0.123898 0.297630 0.231279 V\n0.406973 0.593027 0.750000 Ag\n0.593027 0.406973 0.250000 Ag\n0.829650 0.863718 0.509573 O\n0.170350 0.136282 0.490427 O\n0.136282 0.170350 0.990427 O\n0.863718 0.829650 0.009573 O\n0.459426 0.280982 0.658720 O\n0.540574 0.719018 0.341280 O\n0.719018 0.540574 0.841280 O\n0.280982 0.459426 0.158720 O\n0.390468 0.912801 0.798745 O\n0.609532 0.087199 0.201255 O\n0.087199 0.609532 0.701255 O\n0.912801 0.390468 0.298745 O\n",
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{
"id": "mp-1095453",
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"structure_string": "Ti2 Si2 O8\n1.0\n-2.299954 2.299954 5.155877\n2.299954 -2.299954 5.155877\n2.299954 2.299954 -5.155877\nTi Si O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.750000 0.250000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.092015 0.504757 0.943419 O\n0.561338 0.148596 0.056581 O\n0.898596 0.342015 0.087258 O\n0.254757 0.811338 0.912742 O\n0.657985 0.745243 0.556581 O\n0.188662 0.101404 0.443419 O\n0.851404 0.907985 0.412742 O\n0.495243 0.438662 0.587258 O\n",
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{
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