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{
"id": "mp-765471",
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n8.229520 0.000000 0.000000\n0.000000 5.107521 0.000000\n0.000000 4.911204 9.476800\nLi Mn P O\n4 4 4 16\ndirect\n0.046423 0.057108 0.624510 Li\n0.546423 0.942892 0.875490 Li\n0.453577 0.057108 0.124510 Li\n0.953577 0.942892 0.375490 Li\n0.327222 0.332210 0.408796 Mn\n0.827222 0.667790 0.091204 Mn\n0.172778 0.332210 0.908796 Mn\n0.672778 0.667790 0.591204 Mn\n0.255846 0.683775 0.069627 P\n0.755846 0.316225 0.430373 P\n0.244154 0.683775 0.569627 P\n0.744154 0.316225 0.930373 P\n0.186660 0.406943 0.557079 O\n0.328528 0.970735 0.944902 O\n0.321176 0.680464 0.207223 O\n0.570337 0.293729 0.440628 O\n0.070337 0.706271 0.059372 O\n0.821176 0.319536 0.292777 O\n0.828528 0.029265 0.555098 O\n0.686660 0.593057 0.942921 O\n0.313340 0.406943 0.057079 O\n0.171472 0.970735 0.444902 O\n0.178824 0.680464 0.707223 O\n0.929663 0.293729 0.940628 O\n0.429663 0.706271 0.559372 O\n0.678824 0.319536 0.792777 O\n0.671472 0.029265 0.055098 O\n0.813340 0.593057 0.442921 O\n",
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{
"id": "mp-1350993",
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"structure_string": "Ca4 Ni12 O28\n1.0\n5.265513 0.000000 0.000000\n0.000000 10.248990 0.000000\n0.000000 0.000000 11.423200\nCa Ni O\n4 12 28\ndirect\n0.674133 0.750000 0.085836 Ca\n0.174133 0.250000 0.414164 Ca\n0.325867 0.250000 0.914164 Ca\n0.825867 0.750000 0.585836 Ca\n0.299660 0.024329 0.700211 Ni\n0.799660 0.975671 0.799789 Ni\n0.700340 0.524329 0.299789 Ni\n0.200340 0.475671 0.200211 Ni\n0.324002 0.750000 0.761595 Ni\n0.824002 0.250000 0.738405 Ni\n0.675998 0.250000 0.238405 Ni\n0.175998 0.750000 0.261595 Ni\n0.799660 0.524329 0.799789 Ni\n0.299660 0.475671 0.700211 Ni\n0.200340 0.024329 0.200211 Ni\n0.700340 0.975671 0.299789 Ni\n0.928091 0.120582 0.272684 O\n0.428091 0.879418 0.227316 O\n0.071909 0.620582 0.727316 O\n0.571909 0.379418 0.772684 O\n0.071909 0.879418 0.727316 O\n0.571909 0.120582 0.772684 O\n0.928091 0.379418 0.272684 O\n0.428091 0.620582 0.227316 O\n0.451753 0.119871 0.293982 O\n0.951753 0.880129 0.206018 O\n0.548247 0.619871 0.706018 O\n0.048247 0.380129 0.793982 O\n0.548247 0.880129 0.706018 O\n0.048247 0.119871 0.793982 O\n0.451753 0.380129 0.293982 O\n0.951753 0.619871 0.206018 O\n0.088970 0.750000 0.423837 O\n0.588970 0.250000 0.076163 O\n0.911030 0.250000 0.576163 O\n0.411030 0.750000 0.923837 O\n0.259385 0.406202 0.059199 O\n0.759385 0.593798 0.440801 O\n0.740615 0.906202 0.940801 O\n0.240615 0.093798 0.559199 O\n0.740615 0.593798 0.940801 O\n0.240615 0.406202 0.559199 O\n0.259385 0.093798 0.059199 O\n0.759385 0.906202 0.440801 O\n",
"nsites": 44,
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"elements": [
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"volume": 616.4665825432173,
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"formula_full": "Ca4 Ni12 O28",
"formula_reduced": "CaNi3O7",
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"energy": -258.92543526,
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"spacegroup": 62
},
{
"id": "mp-1246250",
"created_at": "2022-09-04T14:46:15.147820Z",
"structure_string": "Ta4 Mn8 N12\n1.0\n5.464640 0.249348 0.211162\n-8.412507 4.358747 -0.000000\n0.035855 0.069200 10.429407\nTa Mn N\n4 8 12\ndirect\n0.648640 0.340459 0.641557 Ta\n0.351360 0.691819 0.858443 Ta\n0.351360 0.659541 0.358443 Ta\n0.648640 0.308181 0.141557 Ta\n0.518038 0.074010 0.823026 Mn\n0.481962 0.555972 0.676974 Mn\n0.481962 0.925990 0.176974 Mn\n0.518038 0.444028 0.323026 Mn\n0.723511 0.970291 0.593509 Mn\n0.276489 0.246780 0.906491 Mn\n0.276489 0.029709 0.406491 Mn\n0.723511 0.753220 0.093509 Mn\n1.000000 0.660208 0.750000 N\n0.000000 0.339792 0.250000 N\n0.788539 0.199946 0.637353 N\n0.211461 0.411408 0.862647 N\n0.211461 0.800054 0.362647 N\n0.788539 0.588592 0.137353 N\n0.360606 0.090107 0.983197 N\n0.639394 0.729502 0.516803 N\n0.639394 0.909893 0.016803 N\n0.360606 0.270498 0.483197 N\n1.000000 0.004311 0.750000 N\n0.000000 0.995689 0.250000 N\n",
"nsites": 24,
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"formula_full": "Ta4 Mn8 N12",
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"spacegroup": 15
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{
"id": "mp-1095864",
"created_at": "2022-09-04T14:46:15.160417Z",
"structure_string": "Sc2 Ga1 Rh1\n1.0\n-5.017930 5.552297 7.874631\n5.017930 -5.552297 7.874631\n5.017930 5.552297 -7.874631\nSc Ga Rh\n2 1 1\ndirect\n0.000000 0.273002 0.273002 Sc\n0.000000 0.726998 0.726998 Sc\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Rh\n",
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"volume": 877.5815641924917,
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"formula_full": "Sc2 Ga1 Rh1",
"formula_reduced": "Sc2GaRh",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "mp-1194097",
"created_at": "2022-09-04T14:46:15.164506Z",
"structure_string": "In1 Co22 B6\n1.0\n0.000000 5.259607 5.259607\n5.259607 0.000000 5.259607\n5.259607 5.259607 0.000000\nIn Co B\n1 22 6\ndirect\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n0.618934 0.618934 0.143198 Co\n0.618934 0.143198 0.618934 Co\n0.143198 0.618934 0.618934 Co\n0.618934 0.618934 0.618934 Co\n0.381066 0.381066 0.856802 Co\n0.381066 0.856802 0.381066 Co\n0.856802 0.381066 0.381066 Co\n0.381066 0.381066 0.381066 Co\n0.000000 0.000000 0.346163 Co\n0.653837 0.000000 0.346163 Co\n0.000000 0.653837 0.346163 Co\n0.653837 0.346163 0.000000 Co\n0.000000 0.346163 0.000000 Co\n0.000000 0.346163 0.653837 Co\n0.346163 0.653837 0.000000 Co\n0.346163 0.000000 0.653837 Co\n0.346163 0.000000 0.000000 Co\n0.000000 0.000000 0.653837 Co\n0.000000 0.653837 0.000000 Co\n0.653837 0.000000 0.000000 Co\n0.723003 0.723003 0.276997 B\n0.276997 0.723003 0.276997 B\n0.723003 0.276997 0.276997 B\n0.276997 0.276997 0.723003 B\n0.723003 0.276997 0.723003 B\n0.276997 0.723003 0.723003 B\n",
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"volume": 290.99791667348904,
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"formula_full": "In1 Co22 B6",
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"spacegroup": 225
},
{
"id": "mp-1208917",
"created_at": "2022-09-04T14:46:15.167928Z",
"structure_string": "Si1 C2 N6 F6\n1.0\n-0.120717 0.000000 -6.001932\n0.000000 -6.790412 0.000000\n-5.134184 3.395206 2.433037\nSi C N F\n1 2 6 6\ndirect\n0.500000 0.000000 0.000000 Si\n0.764658 0.723897 0.447795 C\n0.235342 0.276103 0.552205 C\n0.765437 0.606209 0.212417 N\n0.234563 0.393791 0.787583 N\n0.767873 0.611054 0.566055 N\n0.232127 0.388946 0.433945 N\n0.232127 0.044999 0.433945 N\n0.767873 0.955001 0.566055 N\n0.321154 0.837588 0.675175 F\n0.678846 0.162412 0.324825 F\n0.682653 0.799479 0.957588 F\n0.317347 0.200521 0.042412 F\n0.317347 0.841890 0.042412 F\n0.682653 0.158110 0.957588 F\n",
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"formula_full": "Si1 C2 N6 F6",
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{
"id": "mp-1180913",
"created_at": "2022-09-04T14:46:15.173688Z",
"structure_string": "Mg2 Se4 N4 O28\n1.0\n9.084299 0.000000 0.000000\n0.000000 7.831320 0.000000\n0.000000 7.739013 10.234370\nMg Se N O\n2 4 4 28\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.354423 0.387047 0.939612 Se\n0.854423 0.612953 0.560388 Se\n0.645577 0.612953 0.060388 Se\n0.145577 0.387047 0.439612 Se\n0.191374 0.309279 0.231385 N\n0.691374 0.690721 0.268615 N\n0.808626 0.690721 0.768615 N\n0.308626 0.309279 0.731385 N\n0.203841 0.511357 0.937171 O\n0.703841 0.488643 0.562829 O\n0.796159 0.488643 0.062829 O\n0.296159 0.511357 0.437171 O\n0.489625 0.552735 0.857919 O\n0.989625 0.447265 0.642081 O\n0.510375 0.447265 0.142081 O\n0.010375 0.552735 0.357919 O\n0.257963 0.284011 0.832311 O\n0.757963 0.715989 0.667689 O\n0.742037 0.715989 0.167689 O\n0.242037 0.284011 0.332311 O\n0.383092 0.147863 0.073551 O\n0.883092 0.852137 0.426449 O\n0.616908 0.852137 0.926449 O\n0.116908 0.147863 0.573551 O\n0.575126 0.586290 0.317286 O\n0.075126 0.413710 0.182714 O\n0.424874 0.413710 0.682714 O\n0.924874 0.586290 0.817286 O\n0.416930 0.983314 0.341435 O\n0.916930 0.016686 0.158565 O\n0.583070 0.016686 0.658565 O\n0.083070 0.983314 0.841435 O\n0.511001 0.158654 0.563546 O\n0.011001 0.841346 0.936454 O\n0.488999 0.841346 0.436454 O\n0.988999 0.158654 0.063546 O\n",
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"formula_full": "Mg2 Se4 N4 O28",
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{
"id": "mp-1185994",
"created_at": "2022-09-04T14:46:15.200260Z",
"structure_string": "Mn1 Hg3\n1.0\n4.417850 0.000000 0.000000\n0.000000 4.417850 0.000000\n0.000000 0.000000 4.417850\nMn Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n",
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{
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"structure_string": "Ca1 V6 O11 F1\n1.0\n5.222805 -0.743405 0.003207\n-0.742964 5.225852 0.006139\n0.018370 0.006690 8.666602\nCa V O F\n1 6 11 1\ndirect\n0.314473 0.685937 0.333062 Ca\n0.997079 0.000884 0.007793 V\n0.973381 0.026648 0.333521 V\n0.999333 0.002595 0.659180 V\n0.591891 0.405420 0.138517 V\n0.392108 0.607817 0.833499 V\n0.594362 0.408071 0.528256 V\n0.141089 0.856798 0.148497 O\n0.144124 0.859463 0.518185 O\n0.175766 0.824390 0.833416 O\n0.288750 0.332729 0.993161 O\n0.342668 0.266132 0.332403 O\n0.288844 0.335728 0.672657 O\n0.664133 0.711071 0.994487 O\n0.734475 0.657095 0.334431 O\n0.667708 0.710759 0.673928 O\n0.819472 0.178645 0.161325 O\n0.820763 0.179889 0.505860 O\n0.841252 0.158260 0.833530 F\n",
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{
"id": "mp-756329",
"created_at": "2022-09-04T14:46:15.382049Z",
"structure_string": "Mn3 P3 O12\n1.0\n5.134694 0.000887 -0.000725\n-2.566579 4.445580 -0.000018\n-0.001705 -0.001025 11.840985\nMn P O\n3 3 12\ndirect\n0.999958 0.447271 0.666689 Mn\n0.552399 0.552601 0.000159 Mn\n0.447690 0.000254 0.333207 Mn\n0.000033 0.439731 0.166658 P\n0.560264 0.560319 0.499961 P\n0.439696 0.000030 0.833398 P\n0.112404 0.670176 0.265235 O\n0.138311 0.738719 0.791029 O\n0.261298 0.399513 0.124389 O\n0.329688 0.442220 0.598553 O\n0.557861 0.887611 0.931926 O\n0.600372 0.861620 0.457610 O\n0.442179 0.329774 0.401397 O\n0.399694 0.261302 0.875727 O\n0.861565 0.600344 0.542347 O\n0.887724 0.557870 0.068100 O\n0.670166 0.112388 0.734765 O\n0.738701 0.138257 0.208921 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.7626451896896245,
"density_atomic": 0.06658836909946775,
"volume": 270.31747801349707,
"volume_molar": 9.043832791586025,
"formula_full": "Mn3 P3 O12",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
"energy": -145.48453485,
"energy_per_atom": -8.082474158333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.23653485,
"band_gap": 0.1517,
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"is_magnetic": true,
"total_magnetization": 11.9971941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.389000Z",
"spacegroup": 152
},
{
"id": "mp-22650",
"created_at": "2022-09-04T14:46:16.506501Z",
"structure_string": "K2 Ca1 Ni1 N6 O12\n1.0\n0.000000 5.234974 5.234974\n5.234974 0.000000 5.234974\n5.234974 5.234974 0.000000\nK Ca Ni N O\n2 1 1 6 12\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ni\n0.799628 0.200372 0.200372 N\n0.200372 0.799628 0.200372 N\n0.200372 0.200372 0.799628 N\n0.799628 0.799628 0.200372 N\n0.799628 0.200372 0.799628 N\n0.200372 0.799628 0.799628 N\n0.366288 0.633712 0.161355 O\n0.366288 0.838645 0.633712 O\n0.633712 0.161355 0.366288 O\n0.838645 0.366288 0.161355 O\n0.161355 0.633712 0.838645 O\n0.633712 0.838645 0.161355 O\n0.838645 0.161355 0.633712 O\n0.633712 0.366288 0.838645 O\n0.366288 0.161355 0.838645 O\n0.161355 0.366288 0.633712 O\n0.161355 0.838645 0.366288 O\n0.838645 0.633712 0.366288 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Ca-K-N-Ni-O",
"density": 2.621649783016901,
"density_atomic": 0.07667417257104481,
"volume": 286.92843055613315,
"volume_molar": 7.85419725843145,
"formula_full": "K2 Ca1 Ni1 N6 O12",
"formula_reduced": "K2CaNi(NO2)6",
"formula_anonymous": "ABC2D6E12",
"energy": -145.86226137,
"energy_per_atom": -6.630102789545455,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -135.07726137,
"band_gap": 1.7049,
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"updated_at": "2021-11-28T01:37:26.484000Z",
"spacegroup": 202
},
{
"id": "mp-1111066",
"created_at": "2022-09-04T14:46:16.522560Z",
"structure_string": "Na2 Cu1 Mo1 F6\n1.0\n5.976037 0.000000 0.000000\n2.988019 5.175400 0.000000\n2.988019 1.725133 4.879414\nNa Cu Mo F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Mo\n0.245185 0.754815 0.245185 F\n0.754815 0.754815 0.245185 F\n0.754815 0.245185 0.754815 F\n0.754815 0.245185 0.245185 F\n0.245185 0.754815 0.754815 F\n0.245185 0.245185 0.754815 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Mo",
"F"
],
"chemical_system": "Cu-F-Mo-Na",
"density": 3.515080070689016,
"density_atomic": 0.06626361619331134,
"volume": 150.91237959043656,
"volume_molar": 9.088155923201601,
"formula_full": "Na2 Cu1 Mo1 F6",
"formula_reduced": "Na2CuMoF6",
"formula_anonymous": "ABC2D6",
"energy": -52.95861535,
"energy_per_atom": -5.295861535,
"energy_above_hull": null,
"is_stable": null,
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"total_magnetization": 2.9998385,
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"updated_at": "2021-11-28T01:37:30.725000Z",
"spacegroup": 225
}
]
}