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{
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"results": [
{
"id": "mp-757398",
"created_at": "2022-09-04T14:48:19.502791Z",
"structure_string": "Na2 Mn2 P4 H20 N2 O20\n1.0\n8.212038 5.089984 0.000000\n-8.212038 5.089984 0.000000\n0.000000 1.367886 5.460036\nNa Mn P H N O\n2 2 4 20 2 20\ndirect\n0.220790 0.098679 0.651444 Na\n0.098679 0.220790 0.151444 Na\n0.450410 0.940277 0.880096 Mn\n0.940277 0.450410 0.380096 Mn\n0.719702 0.293460 0.960009 P\n0.860649 0.113130 0.750315 P\n0.293460 0.719702 0.460009 P\n0.113130 0.860649 0.250315 P\n0.923575 0.846956 0.797518 H\n0.846956 0.923575 0.297518 H\n0.894160 0.679512 0.984270 H\n0.901059 0.686318 0.678306 H\n0.679512 0.894160 0.484270 H\n0.744807 0.683208 0.854560 H\n0.686318 0.901059 0.178306 H\n0.683208 0.744807 0.354560 H\n0.483880 0.656840 0.781155 H\n0.656840 0.483880 0.281155 H\n0.610436 0.484454 0.551836 H\n0.484454 0.610436 0.051836 H\n0.409142 0.389518 0.907549 H\n0.574484 0.225166 0.570018 H\n0.389518 0.409142 0.407549 H\n0.122039 0.507472 0.874844 H\n0.391334 0.220054 0.995492 H\n0.225166 0.574484 0.070018 H\n0.507472 0.122039 0.374844 H\n0.220054 0.391334 0.495492 H\n0.866646 0.723692 0.828364 N\n0.723692 0.866646 0.328364 N\n0.692207 0.974260 0.787081 O\n0.974260 0.692207 0.287081 O\n0.218721 0.920041 0.993253 O\n0.523803 0.598725 0.889486 O\n0.402173 0.766896 0.643513 O\n0.846135 0.224694 0.943503 O\n0.737920 0.381340 0.699810 O\n0.920041 0.218721 0.493253 O\n0.973738 0.060010 0.841386 O\n0.598725 0.523803 0.389486 O\n0.766896 0.402173 0.143513 O\n0.224694 0.846135 0.443503 O\n0.381340 0.737920 0.199810 O\n0.060010 0.973738 0.341386 O\n0.341317 0.275972 0.914018 O\n0.150704 0.553457 0.556194 O\n0.484983 0.127396 0.550867 O\n0.275972 0.341317 0.414018 O\n0.553457 0.150704 0.056194 O\n0.127396 0.484983 0.050867 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Na",
"Mn",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-Mn-N-Na-O-P",
"density": 2.35706467218989,
"density_atomic": 0.10954110939316532,
"volume": 456.4496404773466,
"volume_molar": 5.497607969611949,
"formula_full": "Na2 Mn2 P4 H20 N2 O20",
"formula_reduced": "NaMnP2H10NO10",
"formula_anonymous": "ABCD2E10F10",
"energy": -312.11411434,
"energy_per_atom": -6.2422822868,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -294.31611434,
"band_gap": 2.5922,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9998053,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:08.357000Z",
"spacegroup": 9
},
{
"id": "mp-1325679",
"created_at": "2022-09-04T14:48:20.200951Z",
"structure_string": "Pu2 Co2 H48 C8 N12 O26\n1.0\n8.277773 0.000000 0.000000\n-2.548776 8.170085 0.000000\n-2.726613 -4.085199 13.758303\nPu Co H C N O\n2 2 48 8 12 26\ndirect\n0.004746 0.852290 0.635487 Pu\n0.995254 0.147710 0.364513 Pu\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.443119 0.063126 0.861900 H\n0.556881 0.936874 0.138100 H\n0.310975 0.976402 0.970744 H\n0.689025 0.023598 0.029256 H\n0.124617 0.735217 0.028287 H\n0.875383 0.264783 0.971713 H\n0.101553 0.821643 0.112327 H\n0.898447 0.178357 0.887673 H\n0.092784 0.094361 0.771121 H\n0.907216 0.905639 0.228879 H\n0.187794 0.116090 0.852554 H\n0.812206 0.883910 0.147446 H\n0.382534 0.181036 0.526605 H\n0.617466 0.818964 0.473395 H\n0.386947 0.277445 0.416309 H\n0.613053 0.722555 0.583691 H\n0.573631 0.266452 0.436621 H\n0.426369 0.733548 0.563379 H\n0.185610 0.434159 0.491201 H\n0.814390 0.565841 0.508799 H\n0.187250 0.314226 0.594374 H\n0.812750 0.685774 0.405626 H\n0.207711 0.519612 0.582206 H\n0.792290 0.480388 0.417794 H\n0.396798 0.541229 0.349889 H\n0.603202 0.458771 0.650111 H\n0.489551 0.730478 0.361136 H\n0.510449 0.269522 0.638864 H\n0.614421 0.627176 0.315295 H\n0.385579 0.372824 0.684705 H\n0.166765 0.338701 0.050396 H\n0.833235 0.661299 0.949604 H\n0.234978 0.452135 0.934190 H\n0.765022 0.547865 0.065810 H\n0.268991 0.269069 0.966603 H\n0.731009 0.730931 0.033397 H\n0.506958 0.801307 0.979467 H\n0.493042 0.198693 0.020533 H\n0.599250 0.788852 0.870824 H\n0.400750 0.211148 0.129176 H\n0.381056 0.711183 0.915823 H\n0.618944 0.288817 0.084177 H\n0.734096 0.564939 0.841065 H\n0.265904 0.435061 0.158935 H\n0.608764 0.361010 0.874070 H\n0.391236 0.638990 0.125930 H\n0.534609 0.509571 0.825022 H\n0.465391 0.490429 0.174978 H\n0.234543 0.655922 0.746167 C\n0.765457 0.344078 0.253833 C\n0.107894 0.682589 0.831171 C\n0.892106 0.317411 0.168829 C\n0.699976 0.021202 0.707001 C\n0.300024 0.978798 0.292999 C\n0.773365 0.107048 0.595117 C\n0.226635 0.892952 0.404883 C\n0.457302 0.281887 0.466220 N\n0.542698 0.718113 0.533780 N\n0.240787 0.435638 0.547754 N\n0.759213 0.564362 0.452246 N\n0.503302 0.613625 0.367140 N\n0.496698 0.386375 0.632860 N\n0.266625 0.376594 0.986604 N\n0.733375 0.623406 0.013396 N\n0.497223 0.724247 0.934163 N\n0.502777 0.275753 0.065837 N\n0.606328 0.480883 0.871127 N\n0.393672 0.519117 0.128873 N\n0.838157 0.657279 0.630711 O\n0.161843 0.342721 0.369289 O\n0.166546 0.049820 0.642102 O\n0.833454 0.950180 0.357898 O\n0.206897 0.699607 0.662801 O\n0.793103 0.300393 0.337199 O\n0.980476 0.725624 0.811072 O\n0.019524 0.274376 0.188928 O\n0.348250 0.595009 0.763049 O\n0.651750 0.404991 0.236951 O\n0.135711 0.658553 0.912940 O\n0.864289 0.341447 0.087060 O\n0.767764 0.913456 0.741504 O\n0.232236 0.086544 0.258496 O\n0.871873 0.038559 0.548597 O\n0.128127 0.961441 0.451403 O\n0.582255 0.062139 0.752955 O\n0.417745 0.937861 0.247045 O\n0.736514 0.229032 0.556148 O\n0.263486 0.770968 0.443852 O\n0.365127 0.084042 0.915589 O\n0.634873 0.915958 0.084411 O\n0.190244 0.797107 0.066671 O\n0.809756 0.202893 0.933329 O\n0.107599 0.155846 0.820195 O\n0.892401 0.844154 0.179805 O\n",
"nsites": 98,
"nelements": 6,
"elements": [
"Pu",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-Pu",
"density": 2.3813843396684633,
"density_atomic": 0.10532249011134247,
"volume": 930.4755318298927,
"volume_molar": 5.717810843281097,
"formula_full": "Pu2 Co2 H48 C8 N12 O26",
"formula_reduced": "PuCoH24C4N6O13",
"formula_anonymous": "ABC4D6E13F24",
"energy": -529.12111143,
"energy_per_atom": -5.399195014591837,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.65111143,
"band_gap": 0.0487999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9409821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.091000Z",
"spacegroup": 2
},
{
"id": "mp-776611",
"created_at": "2022-09-04T14:48:23.658086Z",
"structure_string": "Li4 Mn2 Nb1 Ni3 P6 O24\n1.0\n8.548657 0.000000 0.000000\n4.011861 7.652860 0.000000\n4.001941 2.479845 7.259313\nLi Mn Nb Ni P O\n4 2 1 3 6 24\ndirect\n0.256368 0.645513 0.850345 Li\n0.694814 0.356315 0.159734 Li\n0.359252 0.157027 0.694845 Li\n0.158112 0.690958 0.359883 Li\n0.985271 0.003035 0.999922 Mn\n0.513322 0.500648 0.496138 Mn\n0.146687 0.148611 0.152174 Nb\n0.857477 0.852975 0.851169 Ni\n0.643600 0.649037 0.646176 Ni\n0.352932 0.347226 0.350164 Ni\n0.946913 0.558513 0.255227 P\n0.559199 0.250932 0.947764 P\n0.252016 0.949322 0.558926 P\n0.748076 0.043459 0.460338 P\n0.451226 0.746149 0.042588 P\n0.053408 0.462132 0.750350 P\n0.884549 0.505926 0.705098 O\n0.691066 0.891020 0.484392 O\n0.942231 0.738996 0.089425 O\n0.450754 0.696440 0.895086 O\n0.990929 0.394114 0.191565 O\n0.758258 0.567669 0.407162 O\n0.746882 0.098845 0.919100 O\n0.542641 0.416325 0.768657 O\n0.823284 0.008606 0.603844 O\n0.402333 0.756876 0.568883 O\n0.896029 0.084571 0.254873 O\n0.609796 0.810944 0.989079 O\n0.395480 0.179938 0.999136 O\n0.101242 0.923189 0.750588 O\n0.588440 0.237734 0.442417 O\n0.183669 0.993140 0.399001 O\n0.444484 0.584158 0.233998 O\n0.249963 0.896751 0.091529 O\n0.243021 0.437535 0.587276 O\n0.046111 0.601313 0.816710 O\n0.529129 0.307112 0.105475 O\n0.083127 0.257825 0.900275 O\n0.312879 0.105118 0.525495 O\n0.105028 0.521004 0.318192 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Nb",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Mn-Nb-Ni-O-P",
"density": 3.414161635091693,
"density_atomic": 0.08422534690454932,
"volume": 474.9164173266166,
"volume_molar": 7.1500337859394705,
"formula_full": "Li4 Mn2 Nb1 Ni3 P6 O24",
"formula_reduced": "Li4Mn2NbNi3(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -302.12356951,
"energy_per_atom": -7.553089237749999,
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"updated_at": "2021-11-28T01:39:16.286000Z",
"spacegroup": 1
},
{
"id": "mp-1234180",
"created_at": "2022-09-04T14:48:20.961538Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.687685 0.184094 -1.020631\n-1.377660 7.057968 -2.735532\n0.215595 -0.239491 9.902404\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.152956 0.827056 0.066353 Sr\n0.859271 0.179606 0.975833 Sr\n0.456103 0.436683 0.947036 Mg\n0.052464 0.305420 0.610162 Zn\n0.010739 0.681795 0.410928 Zn\n0.634043 0.791160 0.521722 Sn\n0.471785 0.128909 0.488161 Sn\n0.346042 0.424636 0.192093 P\n0.618014 0.569071 0.762042 P\n0.784346 0.978398 0.266906 P\n0.222969 0.019774 0.756275 P\n0.734783 0.597005 0.922593 O\n0.597321 0.433663 0.155028 O\n0.646265 0.751888 0.733964 O\n0.027949 0.140930 0.726945 O\n0.347095 0.496169 0.754940 O\n0.241557 0.858927 0.607663 O\n0.819995 0.173784 0.409237 O\n0.150028 0.945841 0.868861 O\n0.238589 0.231069 0.180215 O\n0.801878 0.003741 0.123663 O\n0.193897 0.475821 0.065991 O\n0.325832 0.582302 0.349819 O\n0.725796 0.409619 0.649428 O\n0.527085 0.887512 0.255891 O\n0.978520 0.859834 0.294072 O\n0.463250 0.161240 0.822927 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Sr",
"Mg",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.9597393670977565,
"density_atomic": 0.06793989114060396,
"volume": 397.4101157171795,
"volume_molar": 8.863924652950901,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -185.34401518,
"energy_per_atom": -6.864593154814815,
"energy_above_hull": null,
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"energy_uncorrected": -174.35201518,
"band_gap": 1.278,
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"updated_at": "2021-11-28T01:38:59.039000Z",
"spacegroup": 1
},
{
"id": "mp-849796",
"created_at": "2022-09-04T14:48:19.547980Z",
"structure_string": "Na2 Zn8 H36 S2 Cl2 O32\n1.0\n4.235618 -7.336305 0.000000\n4.235618 7.336305 0.000000\n0.000000 0.000000 13.189807\nNa Zn H S Cl O\n2 8 36 2 2 32\ndirect\n0.333333 0.666667 0.091890 Na\n0.666667 0.333333 0.908110 Na\n0.127524 0.713627 0.492586 Zn\n0.000000 0.000000 0.637539 Zn\n0.000000 0.000000 0.362461 Zn\n0.286373 0.413897 0.492586 Zn\n0.586103 0.872476 0.492586 Zn\n0.413897 0.127524 0.507414 Zn\n0.713627 0.586103 0.507414 Zn\n0.872476 0.286373 0.507414 Zn\n0.008831 0.459660 0.215896 H\n0.234025 0.909031 0.654805 H\n0.241363 0.923984 0.204778 H\n0.272511 0.951722 0.998240 H\n0.241966 0.822423 0.907535 H\n0.119388 0.478520 0.354780 H\n0.048278 0.320789 0.998240 H\n0.359132 0.880612 0.354780 H\n0.076016 0.317378 0.204778 H\n0.090969 0.324993 0.654805 H\n0.177577 0.419543 0.907535 H\n0.450828 0.991169 0.215896 H\n0.317378 0.241363 0.795222 H\n0.324993 0.234025 0.345195 H\n0.320789 0.272511 0.001760 H\n0.521480 0.640868 0.354780 H\n0.580457 0.758034 0.907535 H\n0.459660 0.450828 0.784104 H\n0.540340 0.549172 0.215896 H\n0.419543 0.241966 0.092465 H\n0.478520 0.359132 0.645220 H\n0.679211 0.727489 0.998240 H\n0.675007 0.765975 0.654805 H\n0.682622 0.758637 0.204778 H\n0.549172 0.008831 0.784104 H\n0.822423 0.580457 0.092465 H\n0.909031 0.675007 0.345195 H\n0.923984 0.682622 0.795222 H\n0.640868 0.119388 0.645220 H\n0.951722 0.679211 0.001760 H\n0.880612 0.521480 0.645220 H\n0.758034 0.177577 0.092465 H\n0.727489 0.048278 0.001760 H\n0.758637 0.076016 0.795222 H\n0.765975 0.090969 0.345195 H\n0.991169 0.540340 0.784104 H\n0.333333 0.666667 0.723200 S\n0.666667 0.333333 0.276800 S\n0.000000 0.000000 0.811073 Cl\n0.000000 0.000000 0.188927 Cl\n0.186377 0.936943 0.592956 O\n0.221399 0.821544 0.980781 O\n0.105547 0.478983 0.429269 O\n0.328306 0.880795 0.215455 O\n0.119205 0.447510 0.215455 O\n0.320418 0.826513 0.761272 O\n0.373436 0.894453 0.429269 O\n0.173487 0.493905 0.761272 O\n0.063057 0.249435 0.592956 O\n0.178456 0.399855 0.980781 O\n0.333333 0.666667 0.609766 O\n0.249435 0.186377 0.407044 O\n0.506095 0.679582 0.761272 O\n0.521017 0.626564 0.429269 O\n0.600145 0.778601 0.980781 O\n0.552490 0.671694 0.215455 O\n0.447510 0.328306 0.784545 O\n0.399855 0.221399 0.019219 O\n0.478983 0.373436 0.570731 O\n0.493905 0.320418 0.238728 O\n0.750565 0.813623 0.592956 O\n0.666667 0.333333 0.390234 O\n0.821544 0.600145 0.019219 O\n0.936943 0.750565 0.407044 O\n0.826513 0.506095 0.238728 O\n0.626564 0.105547 0.570731 O\n0.679582 0.173487 0.238728 O\n0.880795 0.552490 0.784545 O\n0.671694 0.119205 0.784545 O\n0.894453 0.521017 0.570731 O\n0.778601 0.178456 0.019219 O\n0.813623 0.063057 0.407044 O\n",
"nsites": 82,
"nelements": 6,
"elements": [
"Na",
"Zn",
"H",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-H-Na-O-S-Zn",
"density": 2.5373654235390615,
"density_atomic": 0.10003483318880996,
"volume": 819.7144673118987,
"volume_molar": 6.020043786781309,
"formula_full": "Na2 Zn8 H36 S2 Cl2 O32",
"formula_reduced": "NaZn4H18SClO16",
"formula_anonymous": "ABCD4E16F18",
"energy": -426.4311310000001,
"energy_per_atom": -5.200379646341465,
"energy_above_hull": null,
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"energy_uncorrected": -403.219131,
"band_gap": 3.2778,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:39:08.768000Z",
"spacegroup": 147
},
{
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},
{
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"formula_full": "Li12 V1 Ni3 P4 C4 O28",
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"updated_at": "2021-11-28T01:39:44.666000Z",
"spacegroup": 6
}
]
}