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{
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{
"id": "mp-1094173",
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"structure_string": "La3 Mg3\n1.0\n3.037901 -5.321407 0.000000\n3.037901 5.321407 0.000000\n0.000000 0.000000 5.651000\nLa Mg\n3 3\ndirect\n0.998384 0.643684 0.000000 La\n0.643684 0.998384 0.000000 La\n0.025810 0.025810 0.500000 La\n0.332187 0.332187 0.000000 Mg\n0.334666 0.665267 0.500000 Mg\n0.665267 0.334666 0.500000 Mg\n",
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{
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},
{
"id": "mp-11174",
"created_at": "2022-09-04T14:43:06.214733Z",
"structure_string": "K2 Ir1 F6\n1.0\n2.946245 -5.103046 0.000000\n2.946245 5.103046 0.000000\n0.000000 0.000000 4.738816\nK Ir F\n2 1 6\ndirect\n0.666667 0.333333 0.289747 K\n0.333333 0.666667 0.710253 K\n0.000000 0.000000 0.000000 Ir\n0.837793 0.162207 0.773592 F\n0.837793 0.675585 0.773592 F\n0.324415 0.162207 0.773592 F\n0.162207 0.837793 0.226408 F\n0.162207 0.324415 0.226408 F\n0.675585 0.837793 0.226408 F\n",
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"formula_full": "K2 Ir1 F6",
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"energy": -44.81909354,
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"spacegroup": 164
},
{
"id": "mp-1215349",
"created_at": "2022-09-04T14:42:50.387893Z",
"structure_string": "Zr6 Ni2 O1\n1.0\n1.654817 5.424986 0.000000\n-1.654817 5.424986 0.000000\n0.000000 0.196591 9.008132\nZr Ni O\n6 2 1\ndirect\n0.634704 0.634704 0.943323 Zr\n0.365296 0.365296 0.056677 Zr\n0.633550 0.633550 0.558679 Zr\n0.366450 0.366450 0.441321 Zr\n0.071965 0.071965 0.253097 Zr\n0.928035 0.928035 0.746903 Zr\n0.762656 0.762656 0.251020 Ni\n0.237344 0.237344 0.748980 Ni\n0.000000 0.000000 0.500000 O\n",
"nsites": 9,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Ni-O-Zr",
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"density_atomic": 0.055645388232438885,
"volume": 161.73847080382816,
"volume_molar": 10.822353749864483,
"formula_full": "Zr6 Ni2 O1",
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"formula_anonymous": "AB2C6",
"energy": -71.36668664000001,
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"updated_at": "2021-11-28T01:36:08.011000Z",
"spacegroup": 12
},
{
"id": "mp-645504",
"created_at": "2022-09-04T14:42:50.592515Z",
"structure_string": "Yb46 Mg8 Cu14\n1.0\n5.040168 -8.729827 0.000000\n5.040168 8.729827 0.000000\n0.000000 0.000000 23.170394\nYb Mg Cu\n46 8 14\ndirect\n0.790615 0.209385 0.970334 Yb\n0.077054 0.538527 0.331794 Yb\n0.870081 0.129919 0.383801 Yb\n0.922946 0.461473 0.668206 Yb\n0.666667 0.333333 0.385348 Yb\n0.461473 0.538527 0.331794 Yb\n0.666667 0.333333 0.114652 Yb\n0.748219 0.874109 0.250000 Yb\n0.125891 0.251781 0.250000 Yb\n0.870081 0.740162 0.383801 Yb\n0.538527 0.077054 0.831794 Yb\n0.129919 0.259838 0.616199 Yb\n0.209385 0.418771 0.029666 Yb\n0.129919 0.870081 0.616199 Yb\n0.874109 0.125891 0.750000 Yb\n0.418771 0.209385 0.970334 Yb\n0.740162 0.870081 0.883801 Yb\n0.870081 0.740162 0.116199 Yb\n0.209385 0.418771 0.470334 Yb\n0.581229 0.790615 0.470334 Yb\n0.251781 0.125891 0.750000 Yb\n0.461473 0.922946 0.168206 Yb\n0.209385 0.790615 0.470334 Yb\n0.125891 0.874109 0.250000 Yb\n0.461473 0.538527 0.168206 Yb\n0.333333 0.666667 0.614652 Yb\n0.740162 0.870081 0.616199 Yb\n0.461473 0.922946 0.331794 Yb\n0.418771 0.209385 0.529666 Yb\n0.209385 0.790615 0.029666 Yb\n0.259838 0.129919 0.116199 Yb\n0.129919 0.870081 0.883801 Yb\n0.581229 0.790615 0.029666 Yb\n0.538527 0.077054 0.668206 Yb\n0.259838 0.129919 0.383801 Yb\n0.922946 0.461473 0.831794 Yb\n0.874109 0.748219 0.750000 Yb\n0.870081 0.129919 0.116199 Yb\n0.077054 0.538527 0.168206 Yb\n0.333333 0.666667 0.885348 Yb\n0.538527 0.461473 0.831794 Yb\n0.129919 0.259838 0.883801 Yb\n0.538527 0.461473 0.668206 Yb\n0.790615 0.209385 0.529666 Yb\n0.790615 0.581229 0.970334 Yb\n0.790615 0.581229 0.529666 Yb\n0.000000 0.000000 0.500000 Mg\n0.770317 0.229683 0.250000 Mg\n0.540635 0.770317 0.750000 Mg\n0.229683 0.770317 0.750000 Mg\n0.770317 0.540635 0.250000 Mg\n0.229683 0.459365 0.750000 Mg\n0.459365 0.229683 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.524659 0.475341 0.050778 Cu\n0.524659 0.475341 0.449222 Cu\n0.524659 0.049317 0.449222 Cu\n0.524659 0.049317 0.050778 Cu\n0.475341 0.524659 0.949222 Cu\n0.475341 0.950683 0.550778 Cu\n0.950683 0.475341 0.449222 Cu\n0.950683 0.475341 0.050778 Cu\n0.666667 0.333333 0.750000 Cu\n0.049317 0.524659 0.550778 Cu\n0.475341 0.950683 0.949222 Cu\n0.475341 0.524659 0.550778 Cu\n0.049317 0.524659 0.949222 Cu\n0.333333 0.666667 0.250000 Cu\n",
"nsites": 68,
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"elements": [
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"Mg",
"Cu"
],
"chemical_system": "Cu-Mg-Yb",
"density": 7.365325372670098,
"density_atomic": 0.033349923975331854,
"volume": 2038.985157816191,
"volume_molar": 18.057434746941055,
"formula_full": "Yb46 Mg8 Cu14",
"formula_reduced": "Yb23Mg4Cu7",
"formula_anonymous": "A4B7C23",
"energy": -150.11532463,
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"updated_at": "2021-11-28T01:36:09.943000Z",
"spacegroup": 194
},
{
"id": "mp-756573",
"created_at": "2022-09-04T14:42:50.394299Z",
"structure_string": "Cu1 Te4 O12\n1.0\n5.217186 0.000000 0.000000\n0.009957 5.431437 0.000000\n0.016177 0.401695 7.532460\nCu Te O\n1 4 12\ndirect\n0.001222 0.521708 0.255294 Cu\n0.001777 0.983292 0.981965 Te\n0.498766 0.477101 0.498428 Te\n0.004111 0.975731 0.493816 Te\n0.496789 0.472866 0.981317 Te\n0.698280 0.775707 0.428476 O\n0.875605 0.978137 0.737713 O\n0.694180 0.172504 0.048350 O\n0.814363 0.291775 0.421408 O\n0.189033 0.288466 0.926638 O\n0.626528 0.475316 0.739319 O\n0.373610 0.471706 0.239195 O\n0.810242 0.663666 0.050999 O\n0.186411 0.660109 0.545224 O\n0.305966 0.781358 0.927798 O\n0.109489 0.964299 0.236920 O\n0.313627 0.164858 0.546440 O\n",
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"elements": [
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"chemical_system": "Cu-O-Te",
"density": 5.958751396938612,
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"volume": 213.44594115441112,
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"formula_full": "Cu1 Te4 O12",
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"formula_anonymous": "AB4C12",
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{
"id": "mp-1982",
"created_at": "2022-09-04T14:42:50.568479Z",
"structure_string": "Al42 Pt16\n1.0\n-6.524115 6.524115 5.382609\n6.524115 -6.524115 5.382609\n6.524115 6.524115 -5.382609\nAl Pt\n42 16\ndirect\n0.500000 0.500000 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.189418 0.046628 0.036667 Al\n0.296628 0.759961 0.357209 Al\n0.402752 0.939418 0.642791 Al\n0.009961 0.152752 0.963333 Al\n0.060582 0.703372 0.463333 Al\n0.953372 0.990039 0.142791 Al\n0.847248 0.810582 0.857209 Al\n0.240039 0.597248 0.536667 Al\n0.140372 0.303649 0.340469 Al\n0.553649 0.713180 0.663277 Al\n0.049903 0.890372 0.336723 Al\n0.963180 0.799903 0.659531 Al\n0.109628 0.446351 0.159531 Al\n0.696351 0.036820 0.836723 Al\n0.200097 0.859628 0.163277 Al\n0.286820 0.950097 0.840469 Al\n0.265196 0.255732 0.572025 Al\n0.505732 0.433707 0.490536 Al\n0.943171 0.015196 0.509464 Al\n0.683707 0.693171 0.427975 Al\n0.984804 0.494268 0.927975 Al\n0.744268 0.316293 0.009464 Al\n0.306829 0.734804 0.990536 Al\n0.566293 0.056829 0.072025 Al\n0.489160 0.261195 0.791373 Al\n0.511195 0.219822 0.272035 Al\n0.947787 0.239160 0.727965 Al\n0.469822 0.697787 0.208627 Al\n0.760840 0.488805 0.708627 Al\n0.738805 0.530178 0.227965 Al\n0.302213 0.510840 0.772035 Al\n0.780178 0.052213 0.291373 Al\n0.202702 0.180318 0.837811 Al\n0.430318 0.092506 0.477616 Al\n0.614890 0.952702 0.522384 Al\n0.342506 0.364890 0.162189 Al\n0.047298 0.569682 0.662189 Al\n0.819682 0.657494 0.022384 Al\n0.635110 0.797298 0.977616 Al\n0.907494 0.385110 0.337811 Al\n0.035085 0.311667 0.537619 Pt\n0.561667 0.524048 0.776582 Pt\n0.747466 0.785085 0.223418 Pt\n0.774048 0.497466 0.462381 Pt\n0.214915 0.438333 0.962381 Pt\n0.688333 0.225952 0.723418 Pt\n0.502534 0.964915 0.276582 Pt\n0.475952 0.252534 0.037619 Pt\n0.993489 0.609900 0.186778 Pt\n0.859900 0.173122 0.116410 Pt\n0.056712 0.743489 0.883590 Pt\n0.423122 0.806712 0.813222 Pt\n0.256511 0.140100 0.313222 Pt\n0.390100 0.576878 0.383590 Pt\n0.193288 0.006511 0.616410 Pt\n0.826878 0.943288 0.686778 Pt\n",
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{
"id": "mp-1228289",
"created_at": "2022-09-04T14:42:50.571536Z",
"structure_string": "Ba4 Nd4 Ti3 Mn1 Cu4 O22\n1.0\n3.929529 3.929529 0.000000\n-3.929529 3.929529 0.000000\n0.000000 0.000000 15.978147\nBa Nd Ti Mn Cu O\n4 4 3 1 4 22\ndirect\n0.500000 0.000000 0.764084 Ba\n0.000000 0.500000 0.764084 Ba\n0.500000 0.000000 0.233604 Ba\n0.000000 0.500000 0.233604 Ba\n0.500000 0.000000 0.999538 Nd\n0.000000 0.500000 0.999538 Nd\n0.500000 0.000000 0.501577 Nd\n0.000000 0.500000 0.501577 Nd\n0.500000 0.500000 0.626058 Ti\n0.000000 0.000000 0.374804 Ti\n0.500000 0.500000 0.374537 Ti\n0.000000 0.000000 0.623143 Mn\n0.000000 0.000000 0.890708 Cu\n0.500000 0.500000 0.892071 Cu\n0.000000 0.000000 0.107428 Cu\n0.500000 0.500000 0.107649 Cu\n0.249966 0.249966 0.903898 O\n0.750034 0.750034 0.903898 O\n0.249966 0.750034 0.903898 O\n0.750034 0.249966 0.903898 O\n0.249886 0.249886 0.096353 O\n0.750114 0.750114 0.096353 O\n0.249886 0.750114 0.096353 O\n0.750114 0.249886 0.096353 O\n0.000000 0.000000 0.740352 O\n0.500000 0.500000 0.741654 O\n0.000000 0.000000 0.259100 O\n0.500000 0.500000 0.258295 O\n0.247358 0.247358 0.612288 O\n0.752642 0.752642 0.612288 O\n0.247358 0.752642 0.612288 O\n0.752642 0.247358 0.612288 O\n0.250044 0.250044 0.388230 O\n0.749956 0.749956 0.388230 O\n0.250044 0.749956 0.388230 O\n0.749956 0.250044 0.388230 O\n0.000000 0.000000 0.502138 O\n0.500000 0.500000 0.501377 O\n",
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"formula_full": "Ba4 Nd4 Ti3 Mn1 Cu4 O22",
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"spacegroup": 99
},
{
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"created_at": "2022-09-04T14:42:50.560512Z",
"structure_string": "Li1 Mn1 Te2\n1.0\n4.240676 0.000000 0.000000\n-2.120338 3.672533 0.000000\n0.000000 0.000000 7.213493\nLi Mn Te\n1 1 2\ndirect\n0.666667 0.333333 0.796971 Li\n0.000000 0.000000 0.348770 Mn\n0.000000 0.000000 0.997302 Te\n0.333333 0.666667 0.509657 Te\n",
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{
"id": "mp-1073326",
"created_at": "2022-09-04T14:42:50.595517Z",
"structure_string": "Mg8 Si16\n1.0\n5.675003 0.000000 0.000000\n-1.697413 7.518727 0.000000\n-1.478884 -1.157727 9.811995\nMg Si\n8 16\ndirect\n0.792672 0.424612 0.860777 Mg\n0.207328 0.575388 0.139223 Mg\n0.221773 0.932273 0.490742 Mg\n0.409013 0.263298 0.327141 Mg\n0.235857 0.362775 0.633012 Mg\n0.764143 0.637225 0.366988 Mg\n0.590987 0.736702 0.672859 Mg\n0.778227 0.067727 0.509258 Mg\n0.660597 0.970580 0.938017 Si\n0.954588 0.334396 0.339462 Si\n0.289317 0.599697 0.418401 Si\n0.647062 0.376509 0.116454 Si\n0.542894 0.085646 0.728183 Si\n0.740052 0.697731 0.065472 Si\n0.352938 0.623491 0.883546 Si\n0.974642 0.193316 0.094308 Si\n0.045412 0.665604 0.660538 Si\n0.259948 0.302269 0.934528 Si\n0.025358 0.806684 0.905692 Si\n0.457106 0.914354 0.271817 Si\n0.114275 0.051701 0.747396 Si\n0.710683 0.400303 0.581599 Si\n0.885725 0.948299 0.252604 Si\n0.339403 0.029420 0.061983 Si\n",
"nsites": 24,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.5535110207621705,
"density_atomic": 0.05732492720024074,
"volume": 418.6660353909566,
"volume_molar": 10.50527415231451,
"formula_full": "Mg8 Si16",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -95.50991055,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:50.386000Z",
"spacegroup": 2
},
{
"id": "mp-568746",
"created_at": "2022-09-04T14:42:50.436852Z",
"structure_string": "Bi4 Pd2\n1.0\n2.170083 6.469045 0.000000\n-2.170083 6.469045 0.000000\n0.000000 1.253339 5.589550\nBi Pd\n4 2\ndirect\n0.156060 0.156060 0.684201 Bi\n0.843940 0.843940 0.315799 Bi\n0.575203 0.575203 0.204906 Bi\n0.424797 0.424797 0.795094 Bi\n0.225318 0.225318 0.169905 Pd\n0.774682 0.774682 0.830095 Pd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Bi",
"Pd"
],
"chemical_system": "Bi-Pd",
"density": 11.096921577831472,
"density_atomic": 0.03823207701396188,
"volume": 156.93628148449466,
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"formula_full": "Bi4 Pd2",
"formula_reduced": "Bi2Pd",
"formula_anonymous": "AB2",
"energy": -27.35800583,
"energy_per_atom": -4.559667638333333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -27.35800583,
"band_gap": 0.0,
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"total_magnetization": 0.0007451,
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"updated_at": "2021-11-28T01:35:52.346000Z",
"spacegroup": 12
},
{
"id": "mp-1375814",
"created_at": "2022-09-04T14:42:51.066813Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-6.481944 0.000000 0.000000\n2.004730 6.199544 0.000000\n-0.318269 -3.319014 -7.095782\nLi Mn Co O\n9 2 5 16\ndirect\n0.190298 0.692817 0.936342 Li\n0.686519 0.193233 0.437061 Li\n0.313481 0.806767 0.562939 Li\n0.809702 0.307183 0.063658 Li\n0.437309 0.935797 0.186048 Li\n0.929166 0.439326 0.676420 Li\n0.562691 0.064203 0.813952 Li\n0.070834 0.560674 0.323580 Li\n0.500000 0.500000 0.500000 Li\n0.250827 0.245042 0.254931 Mn\n0.749173 0.754958 0.745069 Mn\n0.377465 0.373710 0.866711 Co\n0.875956 0.874779 0.374805 Co\n0.000000 0.000000 0.000000 Co\n0.622535 0.626290 0.133289 Co\n0.124044 0.125221 0.625195 Co\n0.342989 0.575442 0.209538 O\n0.850862 0.081152 0.716143 O\n0.482923 0.716827 0.838096 O\n0.976552 0.204703 0.338644 O\n0.623031 0.838207 0.487086 O\n0.113388 0.319445 0.990523 O\n0.732817 0.967624 0.087062 O\n0.214701 0.438600 0.610921 O\n0.023448 0.795297 0.661356 O\n0.517077 0.283173 0.161904 O\n0.149138 0.918848 0.283857 O\n0.657011 0.424558 0.790462 O\n0.267183 0.032376 0.912938 O\n0.785299 0.561400 0.389079 O\n0.376969 0.161793 0.512914 O\n0.886612 0.680555 0.009477 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.210396432159484,
"density_atomic": 0.11222372824875448,
"volume": 285.1446881988182,
"volume_molar": 5.366192029061231,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -173.71382908,
"energy_per_atom": -5.42855715875,
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"energy_uncorrected": -151.19582908,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.2423676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.662000Z",
"spacegroup": 2
}
]
}