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{
"id": "mp-721128",
"created_at": "2022-09-04T14:41:01.133539Z",
"structure_string": "Ga12 P12 H24 C8 N4 O52\n1.0\n18.071603 0.000000 0.000000\n0.000000 8.950397 0.000000\n0.000000 5.802569 8.854783\nGa P H C N O\n12 12 24 8 4 52\ndirect\n0.789646 0.240709 0.173541 Ga\n0.710354 0.240709 0.673541 Ga\n0.210354 0.759291 0.826459 Ga\n0.289646 0.759291 0.326459 Ga\n0.606338 0.021009 0.340082 Ga\n0.893662 0.021009 0.840082 Ga\n0.393662 0.978991 0.659918 Ga\n0.106338 0.978991 0.159918 Ga\n0.830875 0.686067 0.307676 Ga\n0.669125 0.686067 0.807676 Ga\n0.169125 0.313933 0.692324 Ga\n0.330875 0.313933 0.192324 Ga\n0.927019 0.031077 0.126674 P\n0.572981 0.031077 0.626674 P\n0.072981 0.968923 0.873326 P\n0.427019 0.968923 0.373326 P\n0.710956 0.676980 0.521886 P\n0.789044 0.676980 0.021886 P\n0.289044 0.323020 0.478114 P\n0.210956 0.323020 0.978114 P\n0.653169 0.268980 0.996908 P\n0.846831 0.268980 0.496908 P\n0.346831 0.731020 0.003092 P\n0.153169 0.731020 0.503092 P\n0.721009 0.168992 0.394154 H\n0.778991 0.168992 0.894154 H\n0.278991 0.831008 0.605846 H\n0.221009 0.831008 0.105846 H\n0.966940 0.521089 0.105900 H\n0.533060 0.521089 0.605900 H\n0.033060 0.478911 0.894100 H\n0.466940 0.478911 0.394100 H\n0.065683 0.529546 0.113283 H\n0.434317 0.529546 0.613283 H\n0.934317 0.470454 0.886717 H\n0.565683 0.470454 0.386717 H\n0.010946 0.535586 0.250940 H\n0.489054 0.535586 0.750940 H\n0.989054 0.464414 0.749060 H\n0.510946 0.464414 0.249060 H\n0.010330 0.214537 0.227902 H\n0.489670 0.214537 0.727902 H\n0.989670 0.785463 0.772098 H\n0.510330 0.785463 0.272098 H\n0.916268 0.230317 0.347378 H\n0.583732 0.230317 0.847378 H\n0.083732 0.769683 0.652622 H\n0.416268 0.769683 0.152622 H\n0.044009 0.195692 0.419294 C\n0.455991 0.195692 0.919294 C\n0.955991 0.804308 0.580706 C\n0.544009 0.804308 0.080706 C\n0.015023 0.480331 0.181078 C\n0.484977 0.480331 0.681078 C\n0.984977 0.519669 0.818922 C\n0.515023 0.519669 0.318922 C\n0.019119 0.282244 0.281901 N\n0.480881 0.282244 0.781901 N\n0.980881 0.717756 0.718099 N\n0.519119 0.717756 0.218099 N\n0.713346 0.146192 0.313787 O\n0.786654 0.146192 0.813787 O\n0.286654 0.853808 0.686213 O\n0.213346 0.853808 0.186213 O\n0.873564 0.122057 0.178704 O\n0.626436 0.122057 0.678704 O\n0.126436 0.877943 0.821296 O\n0.373564 0.877943 0.321296 O\n0.736974 0.230431 0.020406 O\n0.763026 0.230431 0.520406 O\n0.263026 0.769569 0.979594 O\n0.236974 0.769569 0.479594 O\n0.804839 0.486075 0.062147 O\n0.695161 0.486075 0.562147 O\n0.195161 0.513925 0.937853 O\n0.304839 0.513925 0.437853 O\n0.862863 0.245336 0.360208 O\n0.637137 0.245336 0.860208 O\n0.137137 0.754664 0.639792 O\n0.362863 0.754664 0.139792 O\n0.911871 0.826738 0.214850 O\n0.588129 0.826738 0.714850 O\n0.088129 0.173262 0.785150 O\n0.411871 0.173262 0.285150 O\n0.779198 0.756445 0.415958 O\n0.720802 0.756445 0.915958 O\n0.220802 0.243555 0.584042 O\n0.279198 0.243555 0.084042 O\n0.867218 0.460308 0.447969 O\n0.632782 0.460308 0.947969 O\n0.132782 0.539692 0.552031 O\n0.367218 0.539692 0.052031 O\n0.772689 0.678522 0.165517 O\n0.727311 0.678522 0.665517 O\n0.227311 0.321478 0.834483 O\n0.272689 0.321478 0.334483 O\n0.605079 0.137424 0.129836 O\n0.894921 0.137424 0.629836 O\n0.394921 0.862576 0.870164 O\n0.105079 0.862576 0.370164 O\n0.583561 0.114408 0.455000 O\n0.916439 0.114408 0.955000 O\n0.416439 0.885592 0.545000 O\n0.083561 0.885592 0.045000 O\n0.005855 0.065817 0.157661 O\n0.494145 0.065817 0.657661 O\n0.994145 0.934183 0.842339 O\n0.505855 0.934183 0.342339 O\n0.641707 0.788344 0.439411 O\n0.858293 0.788344 0.939411 O\n0.358293 0.211656 0.560589 O\n0.141707 0.211656 0.060589 O\n",
"nsites": 112,
"nelements": 6,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-P",
"density": 2.569957693414686,
"density_atomic": 0.07819898634968991,
"volume": 1432.2436290818252,
"volume_molar": 7.701047086557127,
"formula_full": "Ga12 P12 H24 C8 N4 O52",
"formula_reduced": "Ga3P3H6C2NO13",
"formula_anonymous": "AB2C3D3E6F13",
"energy": -734.60088563,
"energy_per_atom": -6.558936478839286,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -697.43288563,
"band_gap": 0.5648999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.065126,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.684000Z",
"spacegroup": 14
},
{
"id": "mp-693612",
"created_at": "2022-09-04T14:41:01.689745Z",
"structure_string": "Na4 Ca12 Sm4 P12 O48 F4\n1.0\n9.468024 0.000000 0.000000\n-4.731426 8.218158 0.000000\n-0.004298 -0.006983 13.946235\nNa Ca Sm P O F\n4 12 4 12 48 4\ndirect\n0.664512 0.327051 0.000804 Na\n0.665576 0.329024 0.495055 Na\n0.332647 0.663628 0.248791 Na\n0.330337 0.664853 0.746685 Na\n0.663744 0.324240 0.250158 Ca\n0.258988 0.012624 0.376935 Ca\n0.256607 0.010929 0.875075 Ca\n0.014220 0.758647 0.623820 Ca\n0.993951 0.248816 0.375377 Ca\n0.995814 0.248677 0.876430 Ca\n0.746650 0.996579 0.126212 Ca\n0.750078 0.993675 0.623450 Ca\n0.329436 0.663749 0.500520 Ca\n0.332353 0.662301 0.000603 Ca\n0.246535 0.256139 0.126395 Ca\n0.241608 0.251831 0.623507 Ca\n0.756768 0.747070 0.377136 Sm\n0.758238 0.749173 0.874461 Sm\n0.665218 0.326668 0.745980 Sm\n0.015039 0.758709 0.126184 Sm\n0.633762 0.608165 0.124228 P\n0.631335 0.605501 0.624918 P\n0.973272 0.366194 0.123998 P\n0.970838 0.366774 0.624952 P\n0.390494 0.026810 0.123975 P\n0.394113 0.027880 0.624696 P\n0.607375 0.971254 0.374527 P\n0.605957 0.970168 0.873881 P\n0.025953 0.634682 0.374435 P\n0.026761 0.634344 0.873733 P\n0.365856 0.391746 0.374202 P\n0.366619 0.393103 0.873486 P\n0.755654 0.669259 0.036992 O\n0.750806 0.667455 0.538288 O\n0.752604 0.668248 0.213036 O\n0.742712 0.653620 0.716763 O\n0.535631 0.421184 0.127356 O\n0.532953 0.416322 0.627319 O\n0.836958 0.528005 0.371266 O\n0.836978 0.523189 0.870279 O\n0.477405 0.315880 0.371772 O\n0.482172 0.320419 0.869578 O\n0.887820 0.471852 0.126681 O\n0.882470 0.469471 0.627128 O\n0.328640 0.081716 0.036452 O\n0.333699 0.081915 0.214096 O\n0.353219 0.094689 0.717243 O\n0.333146 0.085374 0.538688 O\n0.578683 0.111070 0.126399 O\n0.584828 0.114517 0.626207 O\n0.686403 0.157726 0.371803 O\n0.681833 0.157568 0.869511 O\n0.914038 0.250178 0.036283 O\n0.913386 0.254781 0.214146 O\n0.914473 0.248779 0.538544 O\n0.904781 0.257956 0.717310 O\n0.080470 0.750620 0.285522 O\n0.081818 0.750206 0.462567 O\n0.080503 0.754926 0.788801 O\n0.076097 0.743916 0.965504 O\n0.309737 0.837608 0.121488 O\n0.315388 0.841319 0.623841 O\n0.419324 0.885326 0.377442 O\n0.418410 0.884332 0.877904 O\n0.668557 0.910565 0.288124 O\n0.664429 0.911022 0.463702 O\n0.666946 0.914623 0.962834 O\n0.668396 0.911405 0.787372 O\n0.111853 0.533354 0.376559 O\n0.113330 0.533971 0.877400 O\n0.527273 0.687736 0.120966 O\n0.523702 0.683562 0.623313 O\n0.160241 0.477449 0.121493 O\n0.157212 0.475866 0.624063 O\n0.471809 0.582385 0.376610 O\n0.472257 0.583321 0.877015 O\n0.249609 0.334922 0.286878 O\n0.250052 0.334410 0.786595 O\n0.255222 0.341423 0.464663 O\n0.257751 0.339676 0.964321 O\n0.998759 0.997536 0.628243 F\n0.997010 0.993154 0.126021 F\n0.995644 0.996084 0.375793 F\n0.996253 0.997107 0.877215 F\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Sm",
"P",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-P-Sm",
"density": 3.657240017200874,
"density_atomic": 0.07740846763574744,
"volume": 1085.1526010729165,
"volume_molar": 7.779692511596702,
"formula_full": "Na4 Ca12 Sm4 P12 O48 F4",
"formula_reduced": "NaCa3SmP3O12F",
"formula_anonymous": "ABCD3E3F12",
"energy": -639.6164943,
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"energy_uncorrected": -604.7924943,
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"updated_at": "2021-11-28T01:35:07.287000Z",
"spacegroup": 1
},
{
"id": "mp-1201000",
"created_at": "2022-09-04T14:41:03.016297Z",
"structure_string": "In8 H80 C16 Se8 Cl24 O16\n1.0\n10.855201 0.000000 0.000000\n0.000000 11.177896 0.000000\n0.000000 0.000000 17.705000\nIn H C Se Cl O\n8 80 16 8 24 16\ndirect\n0.247325 0.482291 0.681408 In\n0.747325 0.517709 0.818592 In\n0.752675 0.017709 0.181408 In\n0.252675 0.982291 0.318592 In\n0.752675 0.517709 0.318592 In\n0.252675 0.482291 0.181408 In\n0.247325 0.982291 0.818592 In\n0.747325 0.017709 0.681408 In\n0.059880 0.369343 0.778870 H\n0.559880 0.630657 0.721130 H\n0.940120 0.130657 0.278870 H\n0.440120 0.869343 0.221130 H\n0.940120 0.630657 0.221130 H\n0.440120 0.369343 0.278870 H\n0.059880 0.869343 0.721130 H\n0.559880 0.130657 0.778870 H\n0.134029 0.265052 0.735290 H\n0.634029 0.734948 0.764710 H\n0.865971 0.234948 0.235290 H\n0.365971 0.765052 0.264710 H\n0.865971 0.734948 0.264710 H\n0.365971 0.265052 0.235290 H\n0.134029 0.765052 0.764710 H\n0.634029 0.234948 0.735290 H\n0.164498 0.457714 0.464984 H\n0.664498 0.542286 0.035016 H\n0.835502 0.042286 0.964984 H\n0.335502 0.957714 0.535016 H\n0.835502 0.542286 0.535016 H\n0.335502 0.457714 0.964984 H\n0.164498 0.957714 0.035016 H\n0.664498 0.042286 0.464984 H\n0.297314 0.381357 0.427883 H\n0.797314 0.618643 0.072117 H\n0.702686 0.118643 0.927883 H\n0.202686 0.881357 0.572117 H\n0.702686 0.618643 0.572117 H\n0.202686 0.381357 0.927883 H\n0.297314 0.881357 0.072117 H\n0.797314 0.118643 0.427883 H\n0.317297 0.509402 0.488900 H\n0.817297 0.490598 0.011100 H\n0.682703 0.990598 0.988900 H\n0.182703 0.009402 0.511100 H\n0.682703 0.490598 0.511100 H\n0.182703 0.509402 0.988900 H\n0.317297 0.009402 0.011100 H\n0.817297 0.990598 0.488900 H\n0.446853 0.209044 0.602671 H\n0.946853 0.790956 0.897329 H\n0.553147 0.290956 0.102671 H\n0.053147 0.709044 0.397329 H\n0.553147 0.790956 0.397329 H\n0.053147 0.209044 0.102671 H\n0.446853 0.709044 0.897329 H\n0.946853 0.290956 0.602671 H\n0.455103 0.248480 0.503890 H\n0.955103 0.751520 0.996110 H\n0.544897 0.251520 0.003890 H\n0.044897 0.748480 0.496110 H\n0.544897 0.751520 0.496110 H\n0.044897 0.248480 0.003890 H\n0.455103 0.748480 0.996110 H\n0.955103 0.251520 0.503890 H\n0.487458 0.359972 0.575550 H\n0.987458 0.640028 0.924450 H\n0.512542 0.140028 0.075550 H\n0.012542 0.859972 0.424450 H\n0.512542 0.640028 0.424450 H\n0.012542 0.359972 0.075550 H\n0.487458 0.859972 0.924450 H\n0.987458 0.140028 0.575550 H\n0.366354 0.273567 0.747644 H\n0.866354 0.726433 0.752356 H\n0.633646 0.226433 0.247644 H\n0.133646 0.773567 0.252356 H\n0.633646 0.726433 0.252356 H\n0.133646 0.273567 0.247644 H\n0.366354 0.773567 0.752356 H\n0.866354 0.226433 0.747644 H\n0.435912 0.382993 0.786608 H\n0.935912 0.617007 0.713392 H\n0.564088 0.117007 0.286608 H\n0.064088 0.882993 0.213392 H\n0.564088 0.617007 0.213392 H\n0.064088 0.382993 0.286608 H\n0.435912 0.882993 0.713392 H\n0.935912 0.117007 0.786608 H\n0.433959 0.280305 0.560951 C\n0.933959 0.719695 0.939049 C\n0.566041 0.219695 0.060951 C\n0.066041 0.780305 0.439049 C\n0.566041 0.719695 0.439049 C\n0.066041 0.280305 0.060951 C\n0.433959 0.780305 0.939049 C\n0.933959 0.219695 0.560951 C\n0.260044 0.431554 0.475832 C\n0.760044 0.568446 0.024168 C\n0.739956 0.068446 0.975832 C\n0.239956 0.931554 0.524168 C\n0.739956 0.568446 0.524168 C\n0.239956 0.431554 0.975832 C\n0.260044 0.931554 0.024168 C\n0.760044 0.068446 0.475832 C\n0.257906 0.320301 0.561669 Se\n0.757906 0.679699 0.938331 Se\n0.742094 0.179699 0.061669 Se\n0.242094 0.820301 0.438331 Se\n0.742094 0.679699 0.438331 Se\n0.242094 0.320301 0.061669 Se\n0.257906 0.820301 0.938331 Se\n0.757906 0.179699 0.561669 Se\n0.423347 0.603238 0.631826 Cl\n0.923347 0.396762 0.868174 Cl\n0.576653 0.896762 0.131826 Cl\n0.076653 0.103238 0.368174 Cl\n0.576653 0.396762 0.368174 Cl\n0.076653 0.603238 0.131826 Cl\n0.423347 0.103238 0.868174 Cl\n0.923347 0.896762 0.631826 Cl\n0.237203 0.606303 0.798715 Cl\n0.737203 0.393697 0.701285 Cl\n0.762797 0.893697 0.298715 Cl\n0.262797 0.106303 0.201285 Cl\n0.762797 0.393697 0.201285 Cl\n0.262797 0.606303 0.298715 Cl\n0.237203 0.106303 0.701285 Cl\n0.737203 0.893697 0.798715 Cl\n0.066979 0.584472 0.621838 Cl\n0.566979 0.415528 0.878162 Cl\n0.933021 0.915528 0.121838 Cl\n0.433021 0.084472 0.378162 Cl\n0.933021 0.415528 0.378162 Cl\n0.433021 0.584472 0.121838 Cl\n0.066979 0.084472 0.878162 Cl\n0.566979 0.915528 0.621838 Cl\n0.107698 0.349797 0.732700 O\n0.607698 0.650203 0.767300 O\n0.892302 0.150203 0.232700 O\n0.392302 0.849797 0.267300 O\n0.892302 0.650203 0.267300 O\n0.392302 0.349797 0.232700 O\n0.107698 0.849797 0.767300 O\n0.607698 0.150203 0.732700 O\n0.388906 0.358071 0.741064 O\n0.888906 0.641929 0.758936 O\n0.611094 0.141929 0.241064 O\n0.111094 0.858071 0.258936 O\n0.611094 0.641929 0.258936 O\n0.111094 0.358071 0.241064 O\n0.388906 0.858071 0.758936 O\n0.888906 0.141929 0.741064 O\n",
"nsites": 152,
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"elements": [
"In",
"H",
"C",
"Se",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-In-O-Se",
"density": 2.2646806158315083,
"density_atomic": 0.07075379236924552,
"volume": 2148.2947402557843,
"volume_molar": 8.511403499860508,
"formula_full": "In8 H80 C16 Se8 Cl24 O16",
"formula_reduced": "InH10C2SeCl3O2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -716.92275885,
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"energy_uncorrected": -687.41875885,
"band_gap": 3.3684000000000003,
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"updated_at": "2021-11-28T01:35:12.182000Z",
"spacegroup": 61
},
{
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{
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},
{
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}