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{
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"results": [
{
"id": "mp-1204491",
"created_at": "2022-09-04T14:44:57.842672Z",
"structure_string": "Ca4 Mn2 Al4 Si8 B2 O32\n1.0\n7.156296 0.001108 -1.066690\n-0.054300 0.013146 -9.056945\n2.066147 9.023705 -0.306720\nCa Mn Al Si B O\n4 2 4 8 2 32\ndirect\n0.244474 0.393759 0.659181 Ca\n0.755526 0.606241 0.340819 Ca\n0.817383 0.084811 0.902828 Ca\n0.182617 0.915189 0.097172 Ca\n0.233711 0.110902 0.403171 Mn\n0.766289 0.889098 0.596829 Mn\n0.950983 0.256664 0.193887 Al\n0.049017 0.743336 0.806113 Al\n0.653101 0.420809 0.061877 Al\n0.346899 0.579191 0.938123 Al\n0.789572 0.238760 0.548944 Si\n0.210428 0.761240 0.451056 Si\n0.779065 0.526513 0.724769 Si\n0.220935 0.473487 0.275231 Si\n0.296570 0.012456 0.743370 Si\n0.703430 0.987544 0.256630 Si\n0.357520 0.231725 0.979476 Si\n0.642480 0.768275 0.020524 Si\n0.540015 0.286267 0.366500 B\n0.459985 0.713733 0.633500 B\n0.944901 0.187392 0.395202 O\n0.055099 0.812608 0.604798 O\n0.769616 0.101078 0.663702 O\n0.230384 0.898922 0.336298 O\n0.579819 0.311855 0.513863 O\n0.420181 0.688145 0.486137 O\n0.865718 0.376290 0.621592 O\n0.134282 0.623710 0.378408 O\n0.976596 0.568071 0.753723 O\n0.023404 0.431929 0.246277 O\n0.670787 0.649474 0.620408 O\n0.329213 0.350526 0.379592 O\n0.618613 0.496263 0.872039 O\n0.381387 0.503737 0.127961 O\n0.460560 0.878678 0.654632 O\n0.539440 0.121322 0.345368 O\n0.120778 0.934007 0.845667 O\n0.879222 0.065993 0.154333 O\n0.225870 0.138439 0.632397 O\n0.774130 0.861561 0.367603 O\n0.393609 0.089367 0.862355 O\n0.606391 0.910633 0.137645 O\n0.562253 0.243670 0.018304 O\n0.437747 0.756330 0.981696 O\n0.284249 0.385920 0.898366 O\n0.715751 0.614080 0.101634 O\n0.209497 0.175495 0.127414 O\n0.790503 0.824505 0.872586 O\n0.674443 0.354032 0.255255 O\n0.325557 0.645968 0.744745 O\n0.897310 0.311847 0.008535 O\n0.102690 0.688153 0.991465 O\n",
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"elements": [
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"volume": 585.3660633707618,
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"formula_full": "Ca4 Mn2 Al4 Si8 B2 O32",
"formula_reduced": "Ca2MnAl2Si4BO16",
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"updated_at": "2021-11-28T01:36:47.343000Z",
"spacegroup": 2
},
{
"id": "mp-863076",
"created_at": "2022-09-04T14:46:39.442776Z",
"structure_string": "Nb1 Bi1 O4\n1.0\n2.941017 2.994806 0.000000\n-2.941017 2.994806 0.000000\n0.000000 2.360528 5.576209\nNb Bi O\n1 1 4\ndirect\n0.053245 0.946755 0.000000 Nb\n0.708124 0.291876 0.500000 Bi\n0.996913 0.486697 0.049385 O\n0.134724 0.164520 0.651750 O\n0.835480 0.865276 0.348250 O\n0.513303 0.003087 0.950615 O\n",
"nsites": 6,
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"elements": [
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],
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"density": 6.185256277377665,
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"volume": 98.22799243919223,
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"formula_full": "Nb1 Bi1 O4",
"formula_reduced": "NbBiO4",
"formula_anonymous": "ABC4",
"energy": -48.49755515,
"energy_per_atom": -8.082925858333333,
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"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:37:40.022000Z",
"spacegroup": 5
},
{
"id": "mp-1188528",
"created_at": "2022-09-04T14:47:56.412457Z",
"structure_string": "Na4 Nb4 O12\n1.0\n0.000000 0.000000 5.548767\n5.611880 0.000000 0.000000\n0.000000 8.026171 0.000000\nNa Nb O\n4 4 12\ndirect\n0.496948 0.989195 0.260716 Na\n0.503052 0.010805 0.760716 Na\n0.996948 0.510805 0.760716 Na\n0.003052 0.489195 0.260716 Na\n0.502044 0.512731 0.014353 Nb\n0.497956 0.487269 0.514353 Nb\n0.002044 0.987269 0.514353 Nb\n0.997956 0.012731 0.014353 Nb\n0.935083 0.009569 0.246012 O\n0.064917 0.990431 0.746012 O\n0.435083 0.490431 0.746012 O\n0.564917 0.509569 0.246012 O\n0.212575 0.706482 0.028073 O\n0.787425 0.293518 0.528073 O\n0.712575 0.793518 0.528073 O\n0.287425 0.206482 0.028073 O\n0.780429 0.273651 0.962747 O\n0.219571 0.726349 0.462747 O\n0.280429 0.226349 0.462747 O\n0.719571 0.773651 0.962747 O\n",
"nsites": 20,
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"density": 4.355718418057857,
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"volume": 249.92705556551934,
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"formula_full": "Na4 Nb4 O12",
"formula_reduced": "NaNbO3",
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"updated_at": "2021-11-28T01:38:17.444000Z",
"spacegroup": 33
},
{
"id": "mp-616468",
"created_at": "2022-09-04T14:42:14.956750Z",
"structure_string": "Re2 C10 I2 O10\n1.0\n3.873435 -5.565385 0.000000\n3.873435 5.565385 0.000000\n0.000000 0.000000 10.993743\nRe C I O\n2 10 2 10\ndirect\n0.140066 0.859934 0.750000 Re\n0.859934 0.140066 0.250000 Re\n0.682523 0.946485 0.122074 C\n0.317477 0.053515 0.622074 C\n0.684036 0.315964 0.250000 C\n0.053515 0.317477 0.377926 C\n0.946485 0.682523 0.622074 C\n0.315964 0.684036 0.750000 C\n0.946485 0.682523 0.877926 C\n0.053515 0.317477 0.122074 C\n0.317477 0.053515 0.877926 C\n0.682523 0.946485 0.377926 C\n0.115496 0.884504 0.250000 I\n0.884504 0.115496 0.750000 I\n0.418860 0.167083 0.549880 O\n0.832917 0.581140 0.950120 O\n0.581140 0.832917 0.450120 O\n0.420422 0.579578 0.750000 O\n0.581140 0.832917 0.049880 O\n0.167083 0.418860 0.049880 O\n0.579578 0.420422 0.250000 O\n0.832917 0.581140 0.549880 O\n0.418860 0.167083 0.950120 O\n0.167083 0.418860 0.450120 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"I",
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],
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"volume": 473.98768878115794,
"volume_molar": 11.893419084780028,
"formula_full": "Re2 C10 I2 O10",
"formula_reduced": "ReC5IO5",
"formula_anonymous": "ABC5D5",
"energy": -193.98612522,
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"updated_at": "2021-11-28T01:35:45.237000Z",
"spacegroup": 63
},
{
"id": "mp-764326",
"created_at": "2022-09-04T14:40:22.159752Z",
"structure_string": "Fe12 O13\n1.0\n4.070460 -5.540626 0.000000\n4.070460 5.540626 0.000000\n-3.471324 0.000000 5.934399\nFe O\n12 13\ndirect\n0.073268 0.231136 0.709365 Fe\n0.231136 0.709365 0.073268 Fe\n0.623477 0.847953 0.541755 Fe\n0.541755 0.623477 0.847953 Fe\n0.152047 0.458245 0.376523 Fe\n0.290635 0.926732 0.768864 Fe\n0.709365 0.073268 0.231136 Fe\n0.458245 0.376523 0.152047 Fe\n0.847953 0.541755 0.623477 Fe\n0.768864 0.290635 0.926732 Fe\n0.376523 0.152047 0.458245 Fe\n0.926732 0.768864 0.290635 Fe\n0.129297 0.374490 0.047023 O\n0.047023 0.129297 0.374490 O\n0.575211 0.719690 0.190014 O\n0.190014 0.575211 0.719690 O\n0.374490 0.047023 0.129297 O\n0.625510 0.952977 0.870703 O\n0.719690 0.190014 0.575211 O\n0.280310 0.809986 0.424789 O\n0.424789 0.280310 0.809986 O\n0.809986 0.424789 0.280310 O\n0.952977 0.870703 0.625510 O\n0.870703 0.625510 0.952977 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 25,
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"elements": [
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"volume": 267.6757729678826,
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"formula_full": "Fe12 O13",
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"formula_anonymous": "A12B13",
"energy": -202.06886788999995,
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"updated_at": "2021-11-28T01:34:51.455000Z",
"spacegroup": 148
},
{
"id": "mp-1111",
"created_at": "2022-09-04T14:39:45.979833Z",
"structure_string": "Mn10 Si6\n1.0\n3.447277 -5.970859 0.000000\n3.447277 5.970859 0.000000\n0.000000 0.000000 4.788961\nMn Si\n10 6\ndirect\n0.000000 0.755103 0.750000 Mn\n0.000000 0.244897 0.250000 Mn\n0.755103 0.755103 0.250000 Mn\n0.755103 0.000000 0.750000 Mn\n0.244897 0.244897 0.750000 Mn\n0.244897 0.000000 0.250000 Mn\n0.333333 0.666667 0.500000 Mn\n0.666667 0.333333 0.000000 Mn\n0.666667 0.333333 0.500000 Mn\n0.333333 0.666667 0.000000 Mn\n0.397703 0.000000 0.750000 Si\n0.397703 0.397703 0.250000 Si\n0.000000 0.602297 0.250000 Si\n0.000000 0.397703 0.750000 Si\n0.602297 0.602297 0.750000 Si\n0.602297 0.000000 0.250000 Si\n",
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],
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"volume": 197.1443310512498,
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"formula_full": "Mn10 Si6",
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{
"id": "mp-758036",
"created_at": "2022-09-04T14:43:42.873579Z",
"structure_string": "Li4 V4 Si10 O26\n1.0\n7.454973 0.000000 0.000000\n1.914929 7.350260 0.000000\n3.667545 0.243952 9.316005\nLi V Si O\n4 4 10 26\ndirect\n0.177186 0.080412 0.875028 Li\n0.162653 0.407536 0.745312 Li\n0.837347 0.592464 0.254688 Li\n0.822814 0.919588 0.124972 Li\n0.035154 0.152606 0.600504 V\n0.452535 0.853965 0.399164 V\n0.547465 0.146035 0.600836 V\n0.964846 0.847394 0.399496 V\n0.150512 0.222174 0.264815 Si\n0.213361 0.691293 0.044040 Si\n0.310256 0.458162 0.408845 Si\n0.267484 0.769386 0.730812 Si\n0.632120 0.704066 0.043739 Si\n0.367880 0.295934 0.956261 Si\n0.732516 0.230614 0.269188 Si\n0.689744 0.541838 0.591155 Si\n0.786639 0.308707 0.955960 Si\n0.849488 0.777826 0.735185 Si\n0.024331 0.770832 0.180038 O\n0.160944 0.049171 0.376843 O\n0.296333 0.162302 0.099800 O\n0.197741 0.400144 0.310689 O\n0.074227 0.695981 0.740734 O\n0.414425 0.676916 0.072297 O\n0.243516 0.677177 0.427421 O\n0.277200 0.321835 0.550997 O\n0.550763 0.408176 0.310887 O\n0.361389 0.218194 0.816520 O\n0.207751 0.494146 0.995766 O\n0.306317 0.947324 0.625828 O\n0.216999 0.828530 0.899071 O\n0.783001 0.171470 0.100929 O\n0.693683 0.052676 0.374172 O\n0.792249 0.505854 0.004234 O\n0.638611 0.781806 0.183480 O\n0.449237 0.591824 0.689113 O\n0.722800 0.678165 0.449003 O\n0.756484 0.322823 0.572579 O\n0.585575 0.323084 0.927703 O\n0.925773 0.304019 0.259266 O\n0.802259 0.599856 0.689311 O\n0.703667 0.837698 0.900200 O\n0.839056 0.950829 0.623157 O\n0.975669 0.229168 0.819962 O\n",
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"volume": 510.4797153571509,
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"formula_full": "Li4 V4 Si10 O26",
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{
"id": "mp-1183685",
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"structure_string": "Ce1 Be1 O3\n1.0\n3.600447 0.000000 0.000000\n0.000000 3.600447 0.000000\n0.000000 0.000000 3.600447\nCe Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Ce1 Be1 O3",
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{
"id": "mp-1046905",
"created_at": "2022-09-04T14:44:23.979576Z",
"structure_string": "Sr4 Y2 Mn4 Al2 O14\n1.0\n-2.852448 2.963312 11.072851\n2.852448 -2.963312 11.072851\n2.852448 2.963312 -11.072851\nSr Y Mn Al O\n4 2 4 2 14\ndirect\n0.814076 0.833601 0.959547 Sr\n0.185924 0.145471 0.019525 Sr\n0.625946 0.645471 0.959547 Sr\n0.374054 0.333601 0.019525 Sr\n0.500000 0.489255 0.989255 Y\n0.000000 0.989255 0.989255 Y\n0.919957 0.398165 0.486346 Mn\n0.080043 0.566390 0.478208 Mn\n0.588181 0.066390 0.486346 Mn\n0.411819 0.898165 0.478208 Mn\n0.169291 0.758768 0.428059 Al\n0.830709 0.258768 0.589477 Al\n0.927380 0.562328 0.989707 O\n0.072620 0.062328 0.634948 O\n0.733367 0.709801 0.573699 O\n0.266633 0.840332 0.976434 O\n0.363898 0.340332 0.573699 O\n0.636102 0.209801 0.976434 O\n0.121513 0.103222 0.369567 O\n0.878487 0.248054 0.981709 O\n0.766345 0.748054 0.369567 O\n0.233655 0.603222 0.981709 O\n0.381109 0.781054 0.524670 O\n0.618891 0.143561 0.399945 O\n0.243615 0.643561 0.524670 O\n0.756385 0.281054 0.399945 O\n",
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{
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"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,
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"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-743600",
"created_at": "2022-09-04T14:46:06.164292Z",
"structure_string": "Zr2 Fe2 P6 Pb2 O24\n1.0\n8.256181 -4.391282 0.000000\n8.256181 4.391282 0.000000\n5.920554 0.000000 7.238433\nZr Fe P Pb O\n2 2 6 2 24\ndirect\n0.853926 0.853926 0.853926 Zr\n0.353926 0.353926 0.353926 Zr\n0.653457 0.653457 0.653457 Fe\n0.153457 0.153457 0.153457 Fe\n0.956072 0.263414 0.525879 P\n0.525879 0.956072 0.263414 P\n0.263414 0.525879 0.956072 P\n0.763414 0.456072 0.025879 P\n0.456072 0.025879 0.763414 P\n0.025879 0.763414 0.456072 P\n0.012525 0.012525 0.012525 Pb\n0.512525 0.512525 0.512525 Pb\n0.859054 0.743885 0.483789 O\n0.743885 0.483789 0.859054 O\n0.483789 0.859054 0.743885 O\n0.921704 0.093222 0.704359 O\n0.781752 0.440329 0.549195 O\n0.983789 0.243885 0.359054 O\n0.704359 0.921704 0.093222 O\n0.549195 0.781752 0.440329 O\n0.440329 0.549195 0.781752 O\n0.782140 0.621354 0.003945 O\n0.940329 0.281752 0.049195 O\n0.621354 0.003945 0.782140 O\n0.359054 0.983789 0.243885 O\n0.093222 0.704359 0.921704 O\n0.243885 0.359054 0.983789 O\n0.593222 0.421704 0.204359 O\n0.421704 0.204359 0.593222 O\n0.281752 0.049195 0.940329 O\n0.003945 0.782140 0.621354 O\n0.204359 0.593222 0.421704 O\n0.049195 0.940329 0.281752 O\n0.503945 0.121354 0.282140 O\n0.282140 0.503945 0.121354 O\n0.121354 0.282140 0.503945 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Fe",
"P",
"Pb",
"O"
],
"chemical_system": "Fe-O-P-Pb-Zr",
"density": 4.044448221614717,
"density_atomic": 0.0685894646654065,
"volume": 524.8619474669382,
"volume_molar": 8.779979242260076,
"formula_full": "Zr2 Fe2 P6 Pb2 O24",
"formula_reduced": "ZrFeP3PbO12",
"formula_anonymous": "ABCD3E12",
"energy": -290.96888877,
"energy_per_atom": -8.0824691325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.96888877,
"band_gap": 2.1449,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9978845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.950000Z",
"spacegroup": 161
},
{
"id": "mp-1190015",
"created_at": "2022-09-04T14:44:25.974110Z",
"structure_string": "Na4 Nb4 O12\n1.0\n5.615271 0.000000 0.000000\n0.000000 5.642961 0.000000\n0.000000 0.000000 7.875695\nNa Nb O\n4 4 12\ndirect\n0.496798 0.250973 0.000000 Na\n0.996798 0.749027 0.500000 Na\n0.491987 0.226033 0.500000 Na\n0.991987 0.773967 0.000000 Na\n0.483576 0.744524 0.253475 Nb\n0.483576 0.744524 0.746525 Nb\n0.983576 0.255476 0.246525 Nb\n0.983576 0.255476 0.753475 Nb\n0.075719 0.238470 0.000000 O\n0.575719 0.761530 0.500000 O\n0.949126 0.257084 0.500000 O\n0.449126 0.742916 0.000000 O\n0.795616 0.535167 0.217938 O\n0.795616 0.535167 0.782062 O\n0.295616 0.464833 0.282062 O\n0.295616 0.464833 0.717938 O\n0.233192 0.969921 0.283001 O\n0.233192 0.969921 0.716999 O\n0.733192 0.030079 0.216999 O\n0.733192 0.030079 0.783001 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Nb",
"O"
],
"chemical_system": "Na-Nb-O",
"density": 4.362208409538154,
"density_atomic": 0.08014258328971716,
"volume": 249.55521994717304,
"volume_molar": 7.514283309573179,
"formula_full": "Na4 Nb4 O12",
"formula_reduced": "NaNbO3",
"formula_anonymous": "ABC3",
"energy": -161.64907921000002,
"energy_per_atom": -8.0824539605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -153.40507921,
"band_gap": 2.2326,
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"is_magnetic": false,
"total_magnetization": 2.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.426000Z",
"spacegroup": 31
}
]
}