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{
"id": "mp-867736",
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"structure_string": "Li2 V1 Fe1 O4\n1.0\n-2.060862 2.060862 4.359174\n2.060862 -2.060862 4.359174\n2.060862 2.060862 -4.359174\nLi V Fe O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 V\n0.750000 0.250000 0.500000 Fe\n0.513465 0.013465 0.500000 O\n0.230497 0.230497 0.000000 O\n0.986535 0.486535 0.500000 O\n0.769503 0.769503 0.000000 O\n",
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{
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"structure_string": "Sb4 Br12\n1.0\n7.170138 0.000000 0.000000\n0.000000 8.745648 0.000000\n0.000000 0.000000 10.341720\nSb Br\n4 12\ndirect\n0.478124 0.501101 0.250000 Sb\n0.978124 0.998899 0.750000 Sb\n0.521876 0.498899 0.750000 Sb\n0.021876 0.001101 0.250000 Sb\n0.638671 0.320659 0.929299 Br\n0.678832 0.077434 0.250000 Br\n0.138671 0.179341 0.070701 Br\n0.138671 0.179341 0.429299 Br\n0.178832 0.422566 0.750000 Br\n0.321168 0.922566 0.750000 Br\n0.361329 0.679341 0.070701 Br\n0.861329 0.820659 0.929299 Br\n0.361329 0.679341 0.429299 Br\n0.861329 0.820659 0.570701 Br\n0.638671 0.320659 0.570701 Br\n0.821168 0.577434 0.250000 Br\n",
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{
"id": "mp-1222444",
"created_at": "2022-09-04T14:39:32.773280Z",
"structure_string": "Li3 Al3 Si3 O12\n1.0\n2.648610 -4.587527 0.000000\n2.648610 4.587527 0.000000\n0.000000 0.000000 11.448041\nLi Al Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.833333 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.166667 Li\n0.500000 0.500000 0.333333 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.666667 Al\n0.500000 0.500000 0.833333 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.166667 Si\n0.205695 0.805745 0.577782 O\n0.194255 0.399951 0.244449 O\n0.600049 0.794305 0.911116 O\n0.794305 0.194255 0.577782 O\n0.805745 0.600049 0.244449 O\n0.399951 0.205695 0.911116 O\n0.805745 0.205695 0.088884 O\n0.399951 0.194255 0.422218 O\n0.794305 0.600049 0.755551 O\n0.194255 0.794305 0.088884 O\n0.600049 0.805745 0.422218 O\n0.205695 0.399951 0.755551 O\n",
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"chemical_system": "Al-Li-O-Si",
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"formula_full": "Li3 Al3 Si3 O12",
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"spacegroup": 180
},
{
"id": "mp-721759",
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"structure_string": "N1\n1.0\n0.000000 1.537618 1.537618\n1.537618 0.000000 1.537618\n1.537618 1.537618 0.000000\nN\n1\ndirect\n0.000000 0.000000 0.000000 N\n",
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"updated_at": "2021-11-28T01:34:25.212000Z",
"spacegroup": 225
},
{
"id": "mp-20490",
"created_at": "2022-09-04T14:39:41.169755Z",
"structure_string": "Nd4 Ni4 Sn4\n1.0\n4.601452 0.000000 0.000000\n0.000000 7.450947 0.000000\n0.000000 0.000000 7.700212\nNd Ni Sn\n4 4 4\ndirect\n0.250000 0.016834 0.299797 Nd\n0.250000 0.516834 0.200203 Nd\n0.750000 0.983166 0.700203 Nd\n0.750000 0.483166 0.799797 Nd\n0.250000 0.306910 0.583801 Ni\n0.250000 0.806910 0.916199 Ni\n0.750000 0.693090 0.416199 Ni\n0.750000 0.193090 0.083801 Ni\n0.250000 0.186638 0.912031 Sn\n0.250000 0.686638 0.587969 Sn\n0.750000 0.813362 0.087969 Sn\n0.750000 0.313362 0.412031 Sn\n",
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"density": 8.092400739205619,
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"volume": 264.0031157649335,
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"formula_full": "Nd4 Ni4 Sn4",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:34:25.214000Z",
"spacegroup": 62
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{
"id": "mp-757754",
"created_at": "2022-09-04T14:39:07.382302Z",
"structure_string": "Li6 Fe6 P6 O24\n1.0\n5.259382 0.000840 0.000006\n-2.628955 4.556540 0.000011\n0.000037 0.000074 26.513082\nLi Fe P O\n6 6 6 24\ndirect\n0.000002 0.999999 0.083356 Li\n0.000003 0.000001 0.583328 Li\n0.000000 0.000000 0.249953 Li\n0.000000 0.000001 0.750019 Li\n0.000000 0.999998 0.416628 Li\n0.999998 0.999999 0.916710 Li\n0.999989 0.499998 0.833306 Fe\n0.500027 0.499998 0.666696 Fe\n0.500005 0.999994 0.500026 Fe\n0.000022 0.499998 0.333335 Fe\n0.500003 0.500007 0.166650 Fe\n0.499993 0.000010 0.999974 Fe\n0.999998 0.499994 0.083331 P\n0.000002 0.500002 0.583253 P\n0.500000 0.499998 0.416602 P\n0.500002 0.500011 0.916751 P\n0.499998 0.000002 0.249991 P\n0.499999 0.000000 0.750076 P\n0.182715 0.778339 0.050699 O\n0.182813 0.778166 0.550612 O\n0.221962 0.817402 0.282678 O\n0.221757 0.817203 0.782709 O\n0.182998 0.405052 0.116032 O\n0.182954 0.404913 0.615962 O\n0.222079 0.405123 0.383930 O\n0.221710 0.404549 0.884065 O\n0.595445 0.778290 0.449271 O\n0.595210 0.778224 0.949380 O\n0.594988 0.816935 0.217318 O\n0.595111 0.817165 0.717355 O\n0.405007 0.183068 0.217317 O\n0.404882 0.182834 0.717355 O\n0.404551 0.221706 0.449271 O\n0.404790 0.221787 0.949378 O\n0.816996 0.594946 0.116030 O\n0.817042 0.595085 0.615962 O\n0.777921 0.594876 0.383930 O\n0.778292 0.595456 0.884064 O\n0.817283 0.221651 0.050699 O\n0.817185 0.221833 0.550613 O\n0.778038 0.182595 0.282678 O\n0.778239 0.182794 0.782709 O\n",
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"formula_full": "Li6 Fe6 P6 O24",
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{
"id": "mp-1520219",
"created_at": "2022-09-04T14:39:11.737772Z",
"structure_string": "K1 Ce1 Sn1 W1 O6\n1.0\n0.000000 -4.255026 -4.255026\n4.255026 0.000000 -4.255026\n4.255026 -4.255026 -0.000000\nK Ce Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n-0.000000 0.000000 0.000000 Ce\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.730191 0.269809 0.269809 O\n0.269809 0.730191 0.730191 O\n0.730191 0.269809 0.730191 O\n0.269809 0.730191 0.269809 O\n0.730191 0.730191 0.269809 O\n0.269809 0.269809 0.730191 O\n",
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"formula_full": "K1 Ce1 Sn1 W1 O6",
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{
"id": "mp-989554",
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"structure_string": "La2 Mn2 N6\n1.0\n2.019931 -6.104658 0.000000\n2.019931 6.104658 0.000000\n0.000000 0.000000 5.327197\nLa Mn N\n2 2 6\ndirect\n0.369499 0.630501 0.250000 La\n0.630501 0.369499 0.750000 La\n0.906592 0.093408 0.750000 Mn\n0.093408 0.906592 0.250000 Mn\n0.465921 0.852017 0.750000 N\n0.147983 0.534079 0.750000 N\n0.000000 0.000000 0.000000 N\n0.534079 0.147983 0.250000 N\n0.852017 0.465921 0.250000 N\n0.000000 0.000000 0.500000 N\n",
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"formula_full": "La2 Mn2 N6",
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{
"id": "mp-1041642",
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"structure_string": "Mg2 Sb4 O8\n1.0\n6.705039 0.000000 0.000000\n-3.129662 6.011207 0.000000\n-3.256349 -2.096136 5.790903\nMg Sb O\n2 4 8\ndirect\n0.243038 0.117888 0.868579 Mg\n0.761729 0.885068 0.127232 Mg\n0.085742 0.592851 0.013784 Sb\n0.576041 0.990604 0.556755 Sb\n0.449220 0.450974 0.542096 Sb\n0.897536 0.471745 0.396077 Sb\n0.017066 0.259346 0.308038 O\n0.947646 0.697110 0.199988 O\n0.511053 0.802585 0.245397 O\n0.513244 0.251495 0.200576 O\n0.458667 0.255821 0.735448 O\n0.963059 0.188585 0.729179 O\n0.542180 0.756390 0.758182 O\n0.033775 0.779533 0.818665 O\n",
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"formula_full": "Mg2 Sb4 O8",
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{
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"structure_string": "P4 H8 Pb2 O16\n1.0\n8.318904 0.000000 0.000000\n-2.232225 8.106174 0.000000\n-0.576599 -2.307116 5.478822\nP H Pb O\n4 8 2 16\ndirect\n0.808735 0.685525 0.221310 P\n0.191265 0.314475 0.778690 P\n0.664096 0.019689 0.751257 P\n0.335904 0.980311 0.248743 P\n0.388114 0.782990 0.749084 H\n0.611886 0.217010 0.250916 H\n0.552848 0.790373 0.493413 H\n0.447152 0.209627 0.506587 H\n0.586250 0.806408 0.168959 H\n0.413750 0.193592 0.831041 H\n0.779850 0.553525 0.454920 H\n0.220150 0.446475 0.545080 H\n0.947306 0.698811 0.839292 Pb\n0.052694 0.301189 0.160708 Pb\n0.474665 0.955202 0.784929 O\n0.525335 0.044798 0.215071 O\n0.700538 0.255445 0.689677 O\n0.299462 0.744555 0.310323 O\n0.801477 0.002666 0.907079 O\n0.198523 0.997334 0.092921 O\n0.851221 0.551106 0.081744 O\n0.148779 0.448894 0.918256 O\n0.632098 0.794290 0.606231 O\n0.367902 0.205710 0.393769 O\n0.604891 0.650630 0.165431 O\n0.395109 0.349370 0.834569 O\n0.929934 0.946077 0.300261 O\n0.070066 0.053923 0.699739 O\n0.806611 0.498739 0.354613 O\n0.193389 0.501261 0.645387 O\n",
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"formula_full": "P4 H8 Pb2 O16",
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{
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"structure_string": "Al2 Pd1 Ru1\n1.0\n0.000000 3.025787 3.025787\n3.025787 0.000000 3.025787\n3.025787 3.025787 0.000000\nAl Pd Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Ru\n",
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{
"id": "mp-1185628",
"created_at": "2022-09-04T14:39:19.807243Z",
"structure_string": "Mg149 Sb1\n1.0\n13.844853 -7.993333 -0.000000\n0.000000 15.986668 -0.000000\n-0.000000 0.000000 15.623937\nMg Sb\n149 1\ndirect\n0.798778 0.001269 0.000000 Mg\n0.202491 0.001269 0.000000 Mg\n0.799965 0.200035 0.000000 Mg\n0.400071 0.200035 0.000000 Mg\n0.600139 0.200279 0.000000 Mg\n0.998731 0.201222 0.000000 Mg\n0.202491 0.201222 0.000000 Mg\n0.199474 0.398948 0.000000 Mg\n0.600139 0.399860 0.000000 Mg\n0.799721 0.399860 0.000000 Mg\n0.000204 0.400801 0.000000 Mg\n0.400597 0.400802 0.000000 Mg\n0.000204 0.599403 0.000000 Mg\n0.599198 0.599403 0.000000 Mg\n0.799965 0.599930 0.000000 Mg\n0.200175 0.600087 0.000000 Mg\n0.399913 0.600088 0.000000 Mg\n0.998731 0.797509 0.000000 Mg\n0.798778 0.797509 0.000000 Mg\n0.399913 0.799825 0.000000 Mg\n0.199474 0.800526 0.000000 Mg\n0.601053 0.800526 0.000000 Mg\n0.599198 0.999795 0.000000 Mg\n0.400597 0.999796 0.000000 Mg\n0.266540 0.332763 0.166171 Mg\n0.066224 0.332764 0.166171 Mg\n0.667236 0.733460 0.166171 Mg\n0.066224 0.733460 0.166171 Mg\n0.266540 0.933776 0.166171 Mg\n0.667236 0.933776 0.166171 Mg\n0.466778 0.133354 0.166287 Mg\n0.666576 0.133354 0.166287 Mg\n0.866646 0.333424 0.166287 Mg\n0.466778 0.333424 0.166287 Mg\n0.666576 0.533222 0.166287 Mg\n0.866646 0.533222 0.166287 Mg\n0.266553 0.533104 0.166363 Mg\n0.266553 0.733447 0.166363 Mg\n0.466896 0.733447 0.166363 Mg\n0.666667 0.333333 0.166445 Mg\n0.066821 0.533411 0.166430 Mg\n0.466589 0.533411 0.166430 Mg\n0.466589 0.933179 0.166430 Mg\n0.866343 0.133657 0.167294 Mg\n0.267315 0.133657 0.167294 Mg\n0.866343 0.732685 0.167294 Mg\n0.066839 0.133677 0.168351 Mg\n0.866322 0.933160 0.168351 Mg\n0.066839 0.933161 0.168351 Mg\n0.199850 0.399699 0.332775 Mg\n0.600301 0.800150 0.332775 Mg\n0.199850 0.800150 0.332775 Mg\n-0.000000 -0.000000 0.333115 Mg\n0.400023 0.200012 0.333055 Mg\n0.799988 0.200012 0.333055 Mg\n0.799988 0.599977 0.333055 Mg\n0.600129 0.200257 0.332968 Mg\n0.799743 0.399871 0.332968 Mg\n0.600129 0.399872 0.332968 Mg\n0.399857 0.999983 0.333147 Mg\n0.600126 0.999983 0.333147 Mg\n0.000017 0.399874 0.333147 Mg\n0.399857 0.399874 0.333147 Mg\n0.000017 0.600143 0.333147 Mg\n0.600126 0.600143 0.333147 Mg\n0.399886 0.600113 0.333001 Mg\n0.200226 0.600113 0.333001 Mg\n0.399886 0.799774 0.333001 Mg\n0.800153 0.000077 0.333989 Mg\n0.199925 0.000077 0.333989 Mg\n0.199925 0.199848 0.333989 Mg\n0.999923 0.199848 0.333989 Mg\n0.999923 0.800076 0.333989 Mg\n0.800153 0.800076 0.333989 Mg\n0.066487 0.132973 0.500000 Mg\n0.666496 0.133155 0.500000 Mg\n0.466660 0.133156 0.500000 Mg\n0.266647 0.133324 0.500000 Mg\n0.866676 0.133324 0.500000 Mg\n0.266604 0.333275 0.500000 Mg\n0.066672 0.333276 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466660 0.333504 0.500000 Mg\n0.866844 0.333504 0.500000 Mg\n0.666496 0.533340 0.500000 Mg\n0.866844 0.533341 0.500000 Mg\n0.266590 0.533179 0.500000 Mg\n0.066690 0.533344 0.500000 Mg\n0.466655 0.533344 0.500000 Mg\n0.866676 0.733353 0.500000 Mg\n0.466821 0.733410 0.500000 Mg\n0.266590 0.733410 0.500000 Mg\n0.666725 0.733397 0.500000 Mg\n0.066672 0.733397 0.500000 Mg\n0.466655 0.933310 0.500000 Mg\n0.266604 0.933328 0.500000 Mg\n0.666725 0.933328 0.500000 Mg\n0.867027 0.933513 0.500000 Mg\n0.066487 0.933513 0.500000 Mg\n0.800153 0.000077 0.666011 Mg\n0.199925 0.000077 0.666011 Mg\n0.199925 0.199848 0.666011 Mg\n0.999923 0.199848 0.666011 Mg\n0.999923 0.800076 0.666011 Mg\n0.800153 0.800076 0.666011 Mg\n0.399886 0.600113 0.666999 Mg\n0.200226 0.600113 0.666999 Mg\n0.399886 0.799774 0.666999 Mg\n0.399857 0.999983 0.666853 Mg\n0.600126 0.999983 0.666853 Mg\n0.000017 0.399874 0.666853 Mg\n0.399857 0.399874 0.666853 Mg\n0.000017 0.600143 0.666853 Mg\n0.600126 0.600143 0.666853 Mg\n0.600129 0.200257 0.667031 Mg\n0.799743 0.399871 0.667031 Mg\n0.600129 0.399872 0.667031 Mg\n0.400023 0.200012 0.666945 Mg\n0.799988 0.200012 0.666945 Mg\n0.799988 0.599977 0.666945 Mg\n-0.000000 -0.000000 0.666885 Mg\n0.199850 0.399699 0.667225 Mg\n0.600301 0.800150 0.667225 Mg\n0.199850 0.800150 0.667225 Mg\n0.066839 0.133677 0.831649 Mg\n0.866322 0.933160 0.831649 Mg\n0.066839 0.933161 0.831649 Mg\n0.866343 0.133657 0.832706 Mg\n0.267315 0.133657 0.832706 Mg\n0.866343 0.732685 0.832706 Mg\n0.066821 0.533411 0.833570 Mg\n0.466589 0.533411 0.833570 Mg\n0.466589 0.933179 0.833570 Mg\n0.666667 0.333333 0.833555 Mg\n0.266553 0.533104 0.833637 Mg\n0.266553 0.733447 0.833637 Mg\n0.466896 0.733447 0.833637 Mg\n0.466778 0.133354 0.833713 Mg\n0.666576 0.133354 0.833713 Mg\n0.866646 0.333424 0.833713 Mg\n0.466778 0.333424 0.833713 Mg\n0.666576 0.533222 0.833713 Mg\n0.866646 0.533222 0.833713 Mg\n0.266540 0.332763 0.833829 Mg\n0.066224 0.332764 0.833829 Mg\n0.667236 0.733460 0.833829 Mg\n0.066224 0.733460 0.833829 Mg\n0.266540 0.933776 0.833829 Mg\n0.667236 0.933776 0.833829 Mg\n-0.000000 -0.000000 0.000000 Sb\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Sb"
],
"chemical_system": "Mg-Sb",
"density": 1.7974463059612154,
"density_atomic": 0.04337649687947029,
"volume": 3458.093917007707,
"volume_molar": 13.88341888634678,
"formula_full": "Mg149 Sb1",
"formula_reduced": "Mg149Sb",
"formula_anonymous": "AB149",
"energy": -247.0578695,
"energy_per_atom": -1.6470524633333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.8658695,
"band_gap": 0.2663000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0339127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.224000Z",
"spacegroup": 187
}
]
}