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{
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"results": [
{
"id": "mp-1228139",
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"structure_string": "Ba1 Ca2 Y6 O12\n1.0\n0.000000 0.000000 -3.409997\n-5.161342 -8.939712 0.000000\n-5.161329 8.939704 0.000000\nBa Ca Y O\n1 2 6 12\ndirect\n0.750000 0.000006 0.000003 Ba\n0.750000 0.666672 0.333336 Ca\n0.250000 0.333331 0.666665 Ca\n0.750000 0.349531 0.001233 Y\n0.750000 0.998771 0.348297 Y\n0.750000 0.651700 0.650471 Y\n0.250000 0.653172 0.998983 Y\n0.250000 0.001015 0.654189 Y\n0.250000 0.345814 0.346828 Y\n0.750000 0.889505 0.696371 O\n0.750000 0.303635 0.193138 O\n0.750000 0.806868 0.110496 O\n0.250000 0.099128 0.281188 O\n0.250000 0.718797 0.817931 O\n0.250000 0.182060 0.900873 O\n0.750000 0.136280 0.607776 O\n0.750000 0.392221 0.528504 O\n0.750000 0.471495 0.863723 O\n0.250000 0.867466 0.395108 O\n0.250000 0.604893 0.472359 O\n0.250000 0.527642 0.132531 O\n",
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"spacegroup": 174
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{
"id": "mp-1414602",
"created_at": "2022-09-04T14:45:28.572278Z",
"structure_string": "Ca1 W2 N2\n1.0\n3.356631 0.000000 0.000000\n0.000000 3.356631 0.000000\n0.000000 0.000000 7.674317\nCa W N\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.666642 W\n0.500000 0.500000 0.333358 W\n0.500000 0.000000 0.210977 N\n0.000000 0.500000 0.789023 N\n",
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"N"
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"updated_at": "2021-11-28T01:37:02.197000Z",
"spacegroup": 115
},
{
"id": "mp-1202079",
"created_at": "2022-09-04T14:45:28.596525Z",
"structure_string": "Ti42 Mn50\n1.0\n7.221511 -11.645023 0.000000\n7.221511 11.645023 0.000000\n-11.556634 0.000000 7.362133\nTi Mn\n42 50\ndirect\n0.554510 0.945490 0.250000 Ti\n0.250000 0.554510 0.945490 Ti\n0.945490 0.250000 0.554510 Ti\n0.750000 0.445490 0.054510 Ti\n0.054510 0.750000 0.445490 Ti\n0.445490 0.054510 0.750000 Ti\n0.450744 0.226104 0.684392 Ti\n0.684392 0.450744 0.226104 Ti\n0.226104 0.684392 0.450744 Ti\n0.184392 0.726104 0.950744 Ti\n0.950744 0.184392 0.726104 Ti\n0.726104 0.950744 0.184392 Ti\n0.549256 0.773896 0.315608 Ti\n0.315608 0.549256 0.773896 Ti\n0.773896 0.315608 0.549256 Ti\n0.815608 0.273896 0.049256 Ti\n0.049256 0.815608 0.273896 Ti\n0.273896 0.049256 0.815608 Ti\n0.319110 0.434086 0.548787 Ti\n0.548787 0.319110 0.434086 Ti\n0.434086 0.548787 0.319110 Ti\n0.048787 0.934086 0.819110 Ti\n0.819110 0.048787 0.934086 Ti\n0.934086 0.819110 0.048787 Ti\n0.680890 0.565914 0.451213 Ti\n0.451213 0.680890 0.565914 Ti\n0.565914 0.451213 0.680890 Ti\n0.951213 0.065914 0.180890 Ti\n0.180890 0.951213 0.065914 Ti\n0.065914 0.180890 0.951213 Ti\n0.938818 0.457038 0.361971 Ti\n0.361971 0.938818 0.457038 Ti\n0.457038 0.361971 0.938818 Ti\n0.861971 0.957038 0.438818 Ti\n0.438818 0.861971 0.957038 Ti\n0.957038 0.438818 0.861971 Ti\n0.061182 0.542962 0.638029 Ti\n0.638029 0.061182 0.542962 Ti\n0.542962 0.638029 0.061182 Ti\n0.138029 0.042962 0.561182 Ti\n0.561182 0.138029 0.042962 Ti\n0.042962 0.561182 0.138029 Ti\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.188655 0.311345 0.250000 Mn\n0.250000 0.188655 0.311345 Mn\n0.311345 0.250000 0.188655 Mn\n0.750000 0.811345 0.688655 Mn\n0.688655 0.750000 0.811345 Mn\n0.811345 0.688655 0.750000 Mn\n0.805676 0.694324 0.250000 Mn\n0.250000 0.805676 0.694324 Mn\n0.694324 0.250000 0.805676 Mn\n0.750000 0.194324 0.305676 Mn\n0.305676 0.750000 0.194324 Mn\n0.194324 0.305676 0.750000 Mn\n0.193170 0.132404 0.428529 Mn\n0.428529 0.193170 0.132404 Mn\n0.132404 0.428529 0.193170 Mn\n0.928529 0.632404 0.693170 Mn\n0.693170 0.928529 0.632404 Mn\n0.632404 0.693170 0.928529 Mn\n0.806830 0.867596 0.571471 Mn\n0.571471 0.806830 0.867596 Mn\n0.867596 0.571471 0.806830 Mn\n0.071471 0.367596 0.306830 Mn\n0.306830 0.071471 0.367596 Mn\n0.367596 0.306830 0.071471 Mn\n0.019075 0.311415 0.427537 Mn\n0.427537 0.019075 0.311415 Mn\n0.311415 0.427537 0.019075 Mn\n0.927537 0.811415 0.519075 Mn\n0.519075 0.927537 0.811415 Mn\n0.811415 0.519075 0.927537 Mn\n0.980925 0.688585 0.572463 Mn\n0.572463 0.980925 0.688585 Mn\n0.688585 0.572463 0.980925 Mn\n0.072463 0.188585 0.480925 Mn\n0.480925 0.072463 0.188585 Mn\n0.188585 0.480925 0.072463 Mn\n0.265113 0.619027 0.615708 Mn\n0.615708 0.265113 0.619027 Mn\n0.619027 0.615708 0.265113 Mn\n0.115708 0.119027 0.765113 Mn\n0.765113 0.115708 0.119027 Mn\n0.119027 0.765113 0.115708 Mn\n0.734887 0.380973 0.384292 Mn\n0.384292 0.734887 0.380973 Mn\n0.380973 0.384292 0.734887 Mn\n0.884292 0.880973 0.234887 Mn\n0.234887 0.884292 0.880973 Mn\n0.880973 0.234887 0.884292 Mn\n",
"nsites": 92,
"nelements": 2,
"elements": [
"Ti",
"Mn"
],
"chemical_system": "Mn-Ti",
"density": 6.37982899337374,
"density_atomic": 0.07429947499751513,
"volume": 1238.2321678999326,
"volume_molar": 8.105226531144943,
"formula_full": "Ti42 Mn50",
"formula_reduced": "Ti21Mn25",
"formula_anonymous": "A21B25",
"energy": -813.16263299,
"energy_per_atom": -8.838724271630435,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:56.489000Z",
"spacegroup": 167
},
{
"id": "mp-1018704",
"created_at": "2022-09-04T14:45:28.605096Z",
"structure_string": "Gd2 Al2 Zn2\n1.0\n2.261723 -3.917419 0.000000\n2.261723 3.917419 0.000000\n0.000000 0.000000 7.220868\nGd Al Zn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n",
"nsites": 6,
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"elements": [
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"Al",
"Zn"
],
"chemical_system": "Al-Gd-Zn",
"density": 6.479408517774082,
"density_atomic": 0.04689131464932226,
"volume": 127.95546563091979,
"volume_molar": 12.84276375067902,
"formula_full": "Gd2 Al2 Zn2",
"formula_reduced": "GdAlZn",
"formula_anonymous": "ABC",
"energy": -40.86662757,
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"spacegroup": 194
},
{
"id": "mp-12233",
"created_at": "2022-09-04T14:45:28.671188Z",
"structure_string": "Zn8 B32 O56\n1.0\n8.297080 0.000000 0.000000\n0.000000 8.817949 0.000000\n0.000000 0.000000 13.890585\nZn B O\n8 32 56\ndirect\n0.609137 0.126435 0.380213 Zn\n0.109137 0.373565 0.619787 Zn\n0.390863 0.626435 0.119787 Zn\n0.890863 0.873565 0.880213 Zn\n0.390863 0.873565 0.619787 Zn\n0.890863 0.626435 0.380213 Zn\n0.609137 0.373565 0.880213 Zn\n0.109137 0.126435 0.119787 Zn\n0.159649 0.144612 0.462222 B\n0.659649 0.355388 0.537778 B\n0.840351 0.644612 0.037778 B\n0.340351 0.855388 0.962222 B\n0.840351 0.855388 0.537778 B\n0.340351 0.644612 0.462222 B\n0.159649 0.355388 0.962222 B\n0.659649 0.144612 0.037778 B\n0.968919 0.090258 0.330496 B\n0.468919 0.409742 0.669504 B\n0.031081 0.590258 0.169504 B\n0.531081 0.909742 0.830496 B\n0.031081 0.909742 0.669504 B\n0.531081 0.590258 0.330496 B\n0.968919 0.409742 0.830496 B\n0.468919 0.090258 0.169504 B\n0.026572 0.356768 0.270113 B\n0.526572 0.143232 0.729887 B\n0.973428 0.856768 0.229887 B\n0.473428 0.643232 0.770113 B\n0.973428 0.643232 0.729887 B\n0.473428 0.856768 0.270113 B\n0.026572 0.143232 0.770113 B\n0.526572 0.356768 0.229887 B\n0.910427 0.302777 0.436268 B\n0.410427 0.197223 0.563732 B\n0.089573 0.802777 0.063732 B\n0.589573 0.697223 0.936268 B\n0.089573 0.697223 0.563732 B\n0.589573 0.802777 0.436268 B\n0.910427 0.197223 0.936268 B\n0.410427 0.302777 0.063732 B\n0.115307 0.062157 0.384643 O\n0.615307 0.437843 0.615357 O\n0.884693 0.562157 0.115357 O\n0.384693 0.937843 0.884643 O\n0.884693 0.937843 0.615357 O\n0.384693 0.562157 0.384643 O\n0.115307 0.437843 0.884643 O\n0.615307 0.062157 0.115357 O\n0.845876 0.167653 0.389555 O\n0.345876 0.332347 0.610445 O\n0.154124 0.667653 0.110445 O\n0.654124 0.832347 0.889555 O\n0.154124 0.832347 0.610445 O\n0.654124 0.667653 0.389555 O\n0.845876 0.332347 0.889555 O\n0.345876 0.167653 0.110445 O\n0.017266 0.202879 0.248333 O\n0.517266 0.297121 0.751667 O\n0.982734 0.702879 0.251667 O\n0.482734 0.797121 0.748333 O\n0.982734 0.797121 0.751667 O\n0.482734 0.702879 0.248333 O\n0.017266 0.297121 0.748333 O\n0.517266 0.202879 0.251667 O\n0.595977 0.451804 0.293854 O\n0.095977 0.048196 0.706146 O\n0.404023 0.951804 0.206146 O\n0.904023 0.548196 0.793854 O\n0.404023 0.548196 0.706146 O\n0.904023 0.951804 0.293854 O\n0.595977 0.048196 0.793854 O\n0.095977 0.451804 0.206146 O\n0.967864 0.410634 0.357906 O\n0.467864 0.089366 0.642094 O\n0.032136 0.910634 0.142094 O\n0.532136 0.589366 0.857906 O\n0.032136 0.589366 0.642094 O\n0.532136 0.910634 0.357906 O\n0.967864 0.089366 0.857906 O\n0.467864 0.410634 0.142094 O\n0.804113 0.386563 0.495454 O\n0.304113 0.113437 0.504546 O\n0.195887 0.886563 0.004546 O\n0.695887 0.613437 0.995454 O\n0.195887 0.613437 0.504546 O\n0.695887 0.886563 0.495454 O\n0.804113 0.113437 0.995454 O\n0.304113 0.386563 0.004546 O\n0.057537 0.260518 0.496809 O\n0.557537 0.239482 0.503191 O\n0.942463 0.760518 0.003191 O\n0.442463 0.739482 0.996809 O\n0.942463 0.739482 0.503191 O\n0.442463 0.760518 0.496809 O\n0.057537 0.239482 0.996809 O\n0.557537 0.260518 0.003191 O\n",
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"B",
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"density_atomic": 0.09446215224861455,
"volume": 1016.2800414216478,
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"formula_full": "Zn8 B32 O56",
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"formula_anonymous": "AB4C7",
"energy": -758.90694179,
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"updated_at": "2021-11-28T01:36:56.691000Z",
"spacegroup": 61
},
{
"id": "mp-1202284",
"created_at": "2022-09-04T14:45:28.577433Z",
"structure_string": "Dy8 Ge24 Pd4\n1.0\n4.067586 -4.112908 0.000000\n4.067586 4.112908 0.000000\n0.000000 0.000000 21.674389\nDy Ge Pd\n8 24 4\ndirect\n0.375744 0.873013 0.581217 Dy\n0.126987 0.624256 0.418783 Dy\n0.626987 0.124256 0.081217 Dy\n0.875744 0.373013 0.918783 Dy\n0.624256 0.126987 0.418783 Dy\n0.873013 0.375744 0.581217 Dy\n0.373013 0.875744 0.918783 Dy\n0.124256 0.626987 0.081217 Dy\n0.651072 0.096683 0.692855 Ge\n0.903317 0.348928 0.307145 Ge\n0.403317 0.848928 0.192855 Ge\n0.151072 0.596683 0.807145 Ge\n0.348928 0.903317 0.307145 Ge\n0.096683 0.651072 0.692855 Ge\n0.596683 0.151072 0.807145 Ge\n0.848928 0.403317 0.192855 Ge\n0.381340 0.381340 0.956544 Ge\n0.618660 0.618660 0.043456 Ge\n0.118660 0.118660 0.456544 Ge\n0.881340 0.881340 0.543456 Ge\n0.367497 0.367497 0.528205 Ge\n0.632503 0.632503 0.471795 Ge\n0.132503 0.132503 0.028205 Ge\n0.867497 0.867497 0.971795 Ge\n0.152381 0.152381 0.808055 Ge\n0.847619 0.847619 0.191945 Ge\n0.347619 0.347619 0.308055 Ge\n0.652381 0.652381 0.691945 Ge\n0.095085 0.095085 0.693053 Ge\n0.904915 0.904915 0.306947 Ge\n0.404915 0.404915 0.193053 Ge\n0.595085 0.595085 0.806947 Ge\n0.372711 0.372711 0.641695 Pd\n0.627289 0.627289 0.358305 Pd\n0.127289 0.127289 0.141695 Pd\n0.872711 0.872711 0.858305 Pd\n",
"nsites": 36,
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"elements": [
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],
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"volume": 725.2080198740608,
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"formula_full": "Dy8 Ge24 Pd4",
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"spacegroup": 64
},
{
"id": "mp-554975",
"created_at": "2022-09-04T14:45:28.583293Z",
"structure_string": "Ba8 Gd4 Cd6 S20\n1.0\n2.103597 -9.099800 0.000000\n2.103597 9.099800 0.000000\n0.000000 0.000000 27.029858\nBa Gd Cd S\n8 4 6 20\ndirect\n0.575888 0.424112 0.156551 Ba\n0.424112 0.575888 0.656551 Ba\n0.596771 0.403229 0.338544 Ba\n0.160402 0.839598 0.890897 Ba\n0.839598 0.160402 0.390897 Ba\n0.837937 0.162063 0.110610 Ba\n0.403229 0.596771 0.838544 Ba\n0.162063 0.837937 0.610610 Ba\n0.920578 0.079422 0.253689 Gd\n0.079422 0.920578 0.753689 Gd\n0.503683 0.496317 0.500032 Gd\n0.496317 0.503683 0.000032 Gd\n0.218807 0.781193 0.231409 Cd\n0.781193 0.218807 0.731409 Cd\n0.838541 0.161459 0.961570 Cd\n0.161459 0.838541 0.461570 Cd\n0.844390 0.155610 0.543982 Cd\n0.155610 0.844390 0.043982 Cd\n0.424175 0.575825 0.321019 S\n0.344206 0.655794 0.018235 S\n0.231988 0.768012 0.767629 S\n0.590451 0.409549 0.684405 S\n0.926165 0.073835 0.746883 S\n0.208026 0.791974 0.131401 S\n0.655794 0.344206 0.518235 S\n0.787153 0.212847 0.877643 S\n0.988336 0.011664 0.570812 S\n0.982682 0.017318 0.933362 S\n0.349022 0.650978 0.489647 S\n0.768012 0.231988 0.267629 S\n0.073835 0.926165 0.246883 S\n0.212847 0.787153 0.377643 S\n0.011664 0.988336 0.070812 S\n0.017318 0.982682 0.433362 S\n0.650978 0.349022 0.989647 S\n0.575825 0.424175 0.821019 S\n0.409549 0.590451 0.184405 S\n0.791974 0.208026 0.631401 S\n",
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"elements": [
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"formula_full": "Ba8 Gd4 Cd6 S20",
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